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

• ChemBase ID: 270466
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(c2c(C(=O)O)cccc2)C(Cc2c1cccc2)C
• Canonical SMILES: OC(=O)c1ccccc1N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C16H15NO2/c1-11-10-12-6-2-4-8-14(12)17(11)15-9-5-3-7-13(15)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: FBFLQTBPQBJPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12736546
• PubChem SID: 164326376
• PubChem CID: 12539295

CALCULATED PROPERTIES

• Acid pKa: 3.7933412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0422597
• LogD (pH = 7.4): 0.48546293
• Log P: 3.750894
• Molar Refractivity: 74.4255 cm^3
• Polarizability: 28.098661 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.788

Product Information

• Purity: 95%