3-(7-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 278679
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1c2c(c(c1)CCC(=O)O)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCC(=O)O
• InChI: InChI=1S/C12H13NO2/c1-8-3-2-4-10-9(5-6-11(14)15)7-13-12(8)10/h2-4,7,13H,5-6H2,1H3,(H,14,15)
• InChIKey: ITGAJZHXKNHAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(7-methyl-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD10035277
• PubChem SID: 164334589
• PubChem CID: 290375

CALCULATED PROPERTIES

• Acid pKa: 4.8943815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.966444
• LogD (pH = 7.4): 0.20005177
• Log P: 2.667746
• Molar Refractivity: 58.0943 cm^3
• Polarizability: 23.334175 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%