2-(4-hydroxy-1H-indol-3-yl)acetonitrile
PubChem CID: 11263766
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| Compound Synonyms | 2-(4-hydroxy-1H-indol-3-yl)acetonitrile, 118573-52-7, 4-Hydroxy-1H-indole-3-acetonitrile, 1H-Indole-3-acetonitrile, 4-hydroxy-, 4-hydroxy-3-indolacetonitril, SCHEMBL22612662, 3-(Cyanomethyl)-4-hydroxyindole, DTXSID20460445, CHEBI:173467, EN300-7434905, 840-304-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCcc[nH]cc5cO)ccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Present in rapeseed and in cooked Brassica vegetables as a glucosinolate dec. product. Formed from 4-Hydroxyindol-3-ylmethyl glucosinolate <ht>LBB03-D</ht>. 4-Hydroxy-1H-indole-3-acetonitrile is found in brassicas. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Hydroxyindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-1H-indol-3-yl)acetonitrile |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydroxyindoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8N2O |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | RWBSUCOEZMIDSA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-(Cyanomethyl)-4-hydroxyindole, 4-Hydroxy-1H-indole-3-acetonitrile, 4-hydroxy indolacetonitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N, cO, c[nH]c |
| Compound Name | 2-(4-hydroxy-1H-indol-3-yl)acetonitrile |
| Kingdom | Organic compounds |
| Exact Mass | 172.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.064 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2 |
| Smiles | C1=CC2=C(C(=C1)O)C(=CN2)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyindoles |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788171360536