Summary

IMPPAT Phytochemical identifier: IMPHY006333

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

Synonymous chemical names:
1-acetyl-4-methoxy-beta-carboline

External chemical identifiers:
CID:617627, ChEMBL:CHEMBL3400670, SureChEMBL:SCHEMBL15727068

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Chemical structure information

SMILES:
COc1cnc(c2c1c1ccccc1[nH]2)C(=O)C

InChI:
InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3

InChIKey:
XUJDMPJVPVPDFB-UHFFFAOYSA-N

DeepSMILES:
COccnccc6cccccc6[nH]9)))))))))C=O)C

Functional groups:
cC(C)=O, cOC, 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: 0.277

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Chemical structure download