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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL582878
CHEMBL582878
Compound Name INDOLE-3-BUTYRIC ACID
ChEMBL Synonyms Indole-3-Butyric Acid
Max Phase 0
Trade Names
Molecular Formula C12H13NO2

Additional synonyms for CHEMBL582878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCc1c[nH]c2ccccc12
Standard InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11 ...
Download InChI
Standard InChI Key JTEDVYBZBROSJT-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL582878

Alternate Forms of Compound in ChEMBL


CHEMBL582878

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
203.2 203.0946 2.7 4 53.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.83 - 2.21 -.31 2 15 0.8

Compound Cross References

ChemSpider ChemSpider:JTEDVYBZBROSJT-UHFFFAOYSA-N
PubChem SID: 144211604 SID: 174006785 SID: 26757715
Wikipedia Indole-3-butyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL582878



ACToR 111150-79-9
ChEBI 33070
DrugBank DB02740
eMolecules 509949
FDA SRS 061SKE27JP
Human Metabolome Database HMDB02096
IBM Patent System 6FC34A1D7230BAECBB1FFEC609207D33 61160B96CF58B5881511F326EB8D25CF
KEGG Ligand C11284
Mcule MCULE-1997278353
MolPort MolPort-000-146-241
Nikkaji J2.525I
PDBe 3IB
PubChem 8617
PubChem: Thomson Pharma 15487952
Selleck 3-Indolebutyric-acid(IBA)
SureChEMBL SCHEMBL35884

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