Summary

IMPPAT Phytochemical identifier: IMPHY001981

Phytochemical name: 2-(4-methoxy-1H-indol-3-yl)acetonitrile

Synonymous chemical names:
4-methoxyindole-3-acetonitrile

External chemical identifiers:
CID:119406, ChEMBL:CHEMBL2063293, ZINC:ZINC000006019199, SureChEMBL:SCHEMBL2725123, MolPort-006-826-420

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Chemical structure information

SMILES:
N#CCc1c[nH]c2c1c(OC)ccc2

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

InChIKey:
DHOVDDVYXBMXDM-UHFFFAOYSA-N

DeepSMILES:
N#CCcc[nH]cc5cOC))ccc6

Functional groups:
CC#N, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.008

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Chemical structure download