4-(2,3-dihydro-1H-indol-1-ylmethyl)benzoic acid

• ChemBase ID: 265206
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(c2c(CC1)cccc2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCc2c1cccc2
• InChI: InChI=1S/C16H15NO2/c18-16(19)14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h1-8H,9-11H2,(H,18,19)
• InChIKey: NNHJFDQPSDKLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-ylmethyl)benzoic acid
• Synonyms: 4-(2,3-dihydro-1H-indol-1-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD09705771
• PubChem SID: 164321116
• PubChem CID: 20986339

CALCULATED PROPERTIES

• Acid pKa: 4.083388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0556598
• LogD (pH = 7.4): 0.3827996
• Log P: 3.295512
• Molar Refractivity: 75.665 cm^3
• Polarizability: 28.097992 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.073

Product Information

• Purity: 95%