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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL599552
CHEMBL599552
Compound Name INDIGO
ChEMBL Synonyms Indigo
Max Phase 0
Trade Names
Molecular Formula C16H10N2O2

Additional synonyms for CHEMBL599552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1\C(=C\2/Nc3ccccc3C2=O)\Nc4ccccc14
Standard InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20) ...
Download InChI
Standard InChI Key COHYTHOBJLSHDF-BUHFOSPRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL599552

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
262.3 262.0742 2.11 0 58.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.19 3.19 2 20 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL599552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:COHYTHOBJLSHDF-BUHFOSPRSA-N
PubChem SID: 144205605 SID: 144209743 SID: 170465746 SID: 26756710
Wikipedia Indigo_dye

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL599552



ACToR 68651-46-7 482-89-3 11129-41-2
eMolecules 474514
EPA CompTox Dashboard DTXSID3026279
FDA SRS 1G5BK41P4F
Mcule MCULE-4052504187
Nikkaji J5.983H J1.210.939C
NMRShiftDB 20191229
PubChem 5318432
PubChem: Thomson Pharma 15291956
SureChEMBL SCHEMBL42280
ZINC ZINC000100014196

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/COHYTHOBJLSHDF-BUHFOSPRSA-N spacer
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