2-(2-phenyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 243018
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-16(19)11-17-14-9-5-4-8-13(14)10-15(17)12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)
• InChIKey: RVIREVUBJAFZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62663-25-6
• MDL Number: MFCD03152427
• PubChem SID: 164298928
• PubChem CID: 4303053

CALCULATED PROPERTIES

• Acid pKa: 4.589935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3814876
• LogD (pH = 7.4): 0.6059985
• Log P: 3.3408937
• Molar Refractivity: 73.1395 cm^3
• Polarizability: 30.757984 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 4.078

Product Information

• Purity: 95%