2-(7-methyl-2-phenyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 239236
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1(c([nH]c2c1cccc2C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c([nH]c2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C17H15NO2/c1-11-6-5-9-13-14(10-15(19)20)17(18-16(11)13)12-7-3-2-4-8-12/h2-9,18H,10H2,1H3,(H,19,20)
• InChIKey: OXAPFOKXQNIWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-2-phenyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (7-methyl-2-phenyl-1H-indol-3-yl)acetic acid
• Synonyms: 2-(7-methyl-2-phenyl-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD05159190
• PubChem SID: 164295146
• PubChem CID: 4442628

CALCULATED PROPERTIES

• Acid pKa: 4.8434687
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0479054
• LogD (pH = 7.4): 1.2765925
• Log P: 3.790404
• Molar Refractivity: 78.507 cm^3
• Polarizability: 32.520714 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.701

Product Information

• Purity: 95%