3-(1H-indol-5-yl)propanoic acid

• ChemBase ID: 247150
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c([nH]cc1)ccc(c2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H11NO2/c13-11(14)4-2-8-1-3-10-9(7-8)5-6-12-10/h1,3,5-7,12H,2,4H2,(H,13,14)
• InChIKey: QLLLZURKPNGXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-5-yl)propanoic acid
• Synonyms: 3-(1H-indol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD11100576
• PubChem SID: 164303060
• PubChem CID: 22100892

CALCULATED PROPERTIES

• Acid pKa: 4.793674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.370687
• LogD (pH = 7.4): -0.40410528
• Log P: 2.1543248
• Molar Refractivity: 53.0531 cm^3
• Polarizability: 21.567482 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%