Summary

IMPPAT Phytochemical identifier: IMPHY013905

Phytochemical name: 2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone

Synonymous chemical names:
arenarine a

External chemical identifiers:
CID:183645

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Chemical structure information

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

InChI:
InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3

InChIKey:
KGXNMZDNPKYEHN-UHFFFAOYSA-N

DeepSMILES:
COCC=O)cncccc6[nH]cc5cccc6

Functional groups:
COC, 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: 0.229

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Chemical structure download