3-(6-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 285191
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1c2c(c(c1)CCC(=O)O)ccc(c2)C
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C12H13NO2/c1-8-2-4-10-9(3-5-12(14)15)7-13-11(10)6-8/h2,4,6-7,13H,3,5H2,1H3,(H,14,15)
• InChIKey: BZQVNBRRLIMNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(6-methyl-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09751719
• PubChem SID: 180670722
• PubChem CID: 28806328

CALCULATED PROPERTIES

• Acid pKa: 4.8727303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9490362
• LogD (pH = 7.4): 0.18038177
• Log P: 2.667746
• Molar Refractivity: 58.0943 cm^3
• Polarizability: 23.332567 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%