3-(1H-indol-3-yl)butanoic acid

• ChemBase ID: 278290
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c[nH]c2c1cccc2)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
• InChIKey: IKTJMKYSKNYTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: β-indolebutyric acid
• Synonyms: 3-(1H-indol-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD00081139
• PubChem SID: 164334200
• PubChem CID: 273800

CALCULATED PROPERTIES

• Acid pKa: 4.8487372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7031502
• LogD (pH = 7.4): -0.06771791
• Log P: 2.4413438
• Molar Refractivity: 57.6017 cm^3
• Polarizability: 23.412933 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%