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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

Structural Alerts

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

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

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

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