3-(1H-indol-3-yl)-2-methylpropanoic acid

• ChemBase ID: 10903
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
• InChIKey: JDZNIWUNOASRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-methylpropanoic acid
• Synonyms: 3-(1H-Indol-3-yl)-2-methylpropionic acid; 3-(1H-indol-3-yl)-2-methylpropanoic acid

Database IDs

• CAS Number: 15142-91-3
• MDL Number: MFCD01860840
• PubChem SID: 160974210
• PubChem CID: 2772042

CALCULATED PROPERTIES

• Acid pKa: 4.8115625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.928545
• LogD (pH = 7.4): 0.15485172
• Log P: 2.697311
• Molar Refractivity: 57.6276 cm^3
• Polarizability: 23.413221 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false