2-(4-methoxy-1H-indol-3-yl)acetonitrile
PubChem CID: 119406
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| Compound Synonyms | 4837-74-5, 2-(4-methoxy-1H-indol-3-yl)acetonitrile, 4-Methoxyindole-3-acetonitrile, Arvelexin, (4-Methoxy-1H-indol-3-yl)acetonitrile, (4-methoxy-1H-indol-3-yl)-acetonitrile, 1H-Indole-3-acetonitrile,4-methoxy-, 1H-Indole-3-acetonitrile, 4-methoxy-, MFCD09751226, SCHEMBL2725123, 4-methoxy-indole-3-acetonitrile, CHEMBL2063293, DTXSID90197498, GLXC-03273, 4-Methoxy-1H-indole-3-acetonitrile, 1H-Indole, 4-methoxy-3-cyanomethyl-, AKOS006326907, SB15220, (1H)Indole, 4-methoxy-3-cynanomethyl-, AS-41706, FM168590, (4-Methoxy-1H-indol-3-yl)acetonitrile #, CS-0308695, EN300-127765, A1-00707, Z1198222836 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCcc[nH]cc5cOC))ccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Description | 4-methoxy-1h-indole-3-acetonitrile is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 4-methoxy-1h-indole-3-acetonitrile is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methoxy-1h-indole-3-acetonitrile can be found in chinese cabbage, which makes 4-methoxy-1h-indole-3-acetonitrile a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methoxy-1H-indol-3-yl)acetonitrile |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2O |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | DHOVDDVYXBMXDM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (1H)Indole, 4-methoxy-3-cynanomethyl-, 1H-Indole-3-acetonitrile, 4-methoxy-, 1H-Indole, 4-methoxy-3-cyanomethyl-, 3-(Cyanomethyl)-4-methoxyindole, 4-Methoxy-1H-indole-3-acetonitrile, 4-Methoxyindole-3-acetonitrile, Arvelexin, Isovenenatine, 4-methoxyindole-3-acetonitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N, cOC, c[nH]c |
| Compound Name | 2-(4-methoxy-1H-indol-3-yl)acetonitrile |
| Kingdom | Organic compounds |
| Exact Mass | 186.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.21 |
| 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/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 |
| Smiles | COC1=CC=CC2=C1C(=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 | 3-alkylindoles |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all