Summary

IMPPAT Phytochemical identifier: IMPHY005061

Phytochemical name: Indigo

Synonymous chemical names:
indigo, indigo (indigotin), indigotin

External chemical identifiers:
CID:5318432

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Chemical structure information

SMILES:
O=C1c2ccccc2N/C/1=C1/Nc2c(C1=O)cccc2

InChI:
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+

InChIKey:
COHYTHOBJLSHDF-BUHFOSPRSA-N

DeepSMILES:
O=Ccccccc6N/C/9=C/NccC/5=O))cccc6

Functional groups:
O=C1ccN/C1=C1/NccC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2NC1C1NC2CCCCC2C1O

Scaffold Graph level:
CC1C2CCCCC2CC1C1CC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: 0.314

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Chemical structure download