2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetic acid

• ChemBase ID: 271662
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(c2c(CC1)cccc2)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(N1CCc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c18-16(19)15(13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-9,15H,10-11H2,(H,18,19)
• InChIKey: UOMPVSJWDGPNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetic acid
• IUPAC Traditional name: 2,3-dihydroindol-1-yl(phenyl)acetic acid
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09706009
• PubChem SID: 164327572
• PubChem CID: 20986568

CALCULATED PROPERTIES

• Acid pKa: 4.312516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3227503
• LogD (pH = 7.4): 0.5817431
• Log P: 3.535591
• Molar Refractivity: 74.2387 cm^3
• Polarizability: 28.126179 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%