2,3-Benzopyrrole Details
:
IUPAC Name
Indole
:Chemical Class
:CAS Registry Number
120-72-9
:Description
:Fragrance Type
NA
Physical and Chemical properties
| PUBCHEM ID | 798 |
| Molecular Weight (g/mol) | 117.151 |
| Molecular Formula | C8H7N |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | Indole |
| Canonical SMILES | c2ccc1[nH]ccc1c2 |
| PUBCHEM IUPAC INCHIKEY | SIKJAQJRHWYJAI-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.284 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 66.39 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.123 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.391662 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 120-72-9 | AHR | Homo sapiens | indole binds to and results in increased activity of AHR protein | affects^binding|increases^activity | 28186253 |
| 2 | 120-72-9 | AHR | Homo sapiens | indole results in increased activity of [AHR protein binds to ARNT protein] | affects^binding|increases^activity | 9407059 |
| 3 | 120-72-9 | AHR1A | Danio rerio | indole binds to and results in increased activity of AHR1A protein | affects^binding|increases^activity | 28186253 |
| 4 | 120-72-9 | AHR1B | Danio rerio | indole binds to and results in increased activity of AHR1B protein | affects^binding|increases^activity | 28186253 |
| 5 | 120-72-9 | AHR2 | Danio rerio | indole binds to and results in increased activity of AHR2 protein | affects^binding|increases^activity | 28186253 |
| 6 | 120-72-9 | CAT | Bos taurus | indole results in decreased activity of CAT protein | decreases^activity | 16079130 |
| 7 | 120-72-9 | CYP1A | Danio rerio | indole results in increased expression of CYP1A mRNA | increases^expression | 28186253 |
| 8 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] | decreases^reaction|increases^expression | 21863063 |
| 9 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] | decreases^reaction|increases^expression | 21863063 |
| 10 | 120-72-9 | MC1R | Homo sapiens | indole analog binds to MC1R protein | affects^binding | 11909711 |
| 11 | 120-72-9 | MC3R | Homo sapiens | indole analog binds to MC3R protein | affects^binding | 11909711 |
| 12 | 120-72-9 | MC4R | Homo sapiens | indole analog binds to MC4R protein | affects^binding | 11909711 |
| 13 | 120-72-9 | MC5R | Homo sapiens | indole analog binds to MC5R protein | affects^binding | 11909711 |
| 14 | 120-72-9 | PTGES | indole analog results in decreased activity of PTGES protein | decreases^activity | 21323313 | |
| 15 | 120-72-9 | AHR | Homo sapiens | indole binds to and results in increased activity of AHR protein | affects^binding|increases^activity | 28186253 |
| 16 | 120-72-9 | AHR | Homo sapiens | indole results in increased activity of [AHR protein binds to ARNT protein] | affects^binding|increases^activity | 9407059 |
| 17 | 120-72-9 | AHR1A | Danio rerio | indole binds to and results in increased activity of AHR1A protein | affects^binding|increases^activity | 28186253 |
| 18 | 120-72-9 | AHR1B | Danio rerio | indole binds to and results in increased activity of AHR1B protein | affects^binding|increases^activity | 28186253 |
| 19 | 120-72-9 | AHR2 | Danio rerio | indole binds to and results in increased activity of AHR2 protein | affects^binding|increases^activity | 28186253 |
| 20 | 120-72-9 | CAT | Bos taurus | indole results in decreased activity of CAT protein | decreases^activity | 16079130 |
| 21 | 120-72-9 | CYP1A | Danio rerio | indole results in increased expression of CYP1A mRNA | increases^expression | 28186253 |
| 22 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] | decreases^reaction|increases^expression | 21863063 |
| 23 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] | decreases^reaction|increases^expression | 21863063 |
| 24 | 120-72-9 | MC1R | Homo sapiens | indole analog binds to MC1R protein | affects^binding | 11909711 |
| 25 | 120-72-9 | MC3R | Homo sapiens | indole analog binds to MC3R protein | affects^binding | 11909711 |
| 26 | 120-72-9 | MC4R | Homo sapiens | indole analog binds to MC4R protein | affects^binding | 11909711 |
| 27 | 120-72-9 | MC5R | Homo sapiens | indole analog binds to MC5R protein | affects^binding | 11909711 |
| 28 | 120-72-9 | PTGES | indole analog results in decreased activity of PTGES protein | decreases^activity | 21323313 | |
| 29 | 120-72-9 | AHR | Homo sapiens | indole binds to and results in increased activity of AHR protein | affects^binding|increases^activity | 28186253 |
| 30 | 120-72-9 | AHR | Homo sapiens | indole results in increased activity of [AHR protein binds to ARNT protein] | affects^binding|increases^activity | 9407059 |
| 31 | 120-72-9 | AHR1A | Danio rerio | indole binds to and results in increased activity of AHR1A protein | affects^binding|increases^activity | 28186253 |
| 32 | 120-72-9 | AHR1B | Danio rerio | indole binds to and results in increased activity of AHR1B protein | affects^binding|increases^activity | 28186253 |
| 33 | 120-72-9 | AHR2 | Danio rerio | indole binds to and results in increased activity of AHR2 protein | affects^binding|increases^activity | 28186253 |
| 34 | 120-72-9 | CAT | Bos taurus | indole results in decreased activity of CAT protein | decreases^activity | 16079130 |
| 35 | 120-72-9 | CYP1A | Danio rerio | indole results in increased expression of CYP1A mRNA | increases^expression | 28186253 |
| 36 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] | decreases^reaction|increases^expression | 21863063 |
| 37 | 120-72-9 | EPO | Rattus norvegicus | indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] | decreases^reaction|increases^expression | 21863063 |
| 38 | 120-72-9 | MC1R | Homo sapiens | indole analog binds to MC1R protein | affects^binding | 11909711 |
| 39 | 120-72-9 | MC3R | Homo sapiens | indole analog binds to MC3R protein | affects^binding | 11909711 |
| 40 | 120-72-9 | MC4R | Homo sapiens | indole analog binds to MC4R protein | affects^binding | 11909711 |
| 41 | 120-72-9 | MC5R | Homo sapiens | indole analog binds to MC5R protein | affects^binding | 11909711 |
| 42 | 120-72-9 | PTGES | indole analog results in decreased activity of PTGES protein | decreases^activity | 21323313 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 120-72-9 | 2,3-Benzopyrrole |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)