Summary

IMPPAT Phytochemical identifier: IMPHY006484

Phytochemical name: 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone

Synonymous chemical names:
1-acetyl-beta-carboline, 1-acetyl-beta-carboline (i)

External chemical identifiers:
CID:638667, ChEMBL:CHEMBL1682931, ChEBI:69598, ZINC:ZINC000013305154, SureChEMBL:SCHEMBL4069498, MolPort-039-338-922

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Chemical structure information

SMILES:
CC(=O)c1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3

InChIKey:
NXZSUJKPVSDFNF-UHFFFAOYSA-N

DeepSMILES:
CC=O)cncccc6[nH]cc5cccc6

Functional groups:
cC(C)=O, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.233

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Chemical structure download