Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007539

Phytochemical name: Indigo

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

External chemical identifiers:
CID:CID_10215, ChEMBL:CHEMBL35479, ZINC:ZINC000013783199, Molport-042-675-861|Molport-006-111-408|Molport-044-193-705|Molport-001-742-621

---

Chemical structure information

SMILES:
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)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/h1-8,17,19H

InChIKey:
QQILFGKZUJYXGS-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6N=C9c[nH]ccc5O))cccc6

Functional groups:
cC1=NccC1=O, c[nH]c, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2NC1C1CC2CCCCC2N1

Scaffold Graph level:
CC1C2CCCCC2CC1C1CC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Hydroxyindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: 0.554

---

Chemical structure download