3-(4-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 285773
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1cc(c2c1cccc2C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C12H13NO2/c1-8-3-2-4-10-12(8)9(7-13-10)5-6-11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
• InChIKey: NENSGINLKGHXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(4-methyl-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD10035275
• PubChem SID: 180671304
• PubChem CID: 28806325

CALCULATED PROPERTIES

• Acid pKa: 4.884241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9583119
• LogD (pH = 7.4): 0.19082884
• Log P: 2.667746
• Molar Refractivity: 58.0943 cm^3
• Polarizability: 23.333422 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%