Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001600

Phytochemical name: 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole

Synonymous chemical names:
1-ethyl-4-methoxy-beta-carboline(crenatine), crenatine

External chemical identifiers:
CID:CID_5317256, ChEMBL:CHEMBL3400668, ZINC:ZINC000014589897, MolPort-035-705-627

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Chemical structure information

SMILES:
CCc1ncc(c2c1[nH]c1c2cccc1)OC

InChI:
InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3

InChIKey:
LWWRUTVIAQDHRE-UHFFFAOYSA-N

DeepSMILES:
CCcncccc6[nH]cc5cccc6)))))))))OC

Functional groups:
c[nH]c, cnc, cOC

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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: 0.409

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Chemical structure download