1H-indol-3-yl butanoate

• ChemBase ID: 106845
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: CCCC(=O)Oc1c[nH]c2c1cccc2
• Canonical SMILES: CCCC(=O)Oc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
• InChIKey: DPUSLOQBAPOARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-yl butanoate
• IUPAC Traditional name: indole butyric acid
• Synonyms: INDOXYL BUTYRATE

Database IDs

• CAS Number: 4346-15-0
• PubChem SID: 162087334
• PubChem CID: 78047

CALCULATED PROPERTIES

• Acid pKa: 14.883806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8243732
• LogD (pH = 7.4): 2.8243732
• Log P: 2.8243732
• Molar Refractivity: 57.5048 cm^3
• Polarizability: 23.661087 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201623

MP Biomedicals Rare Chemical collection