2-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 269819
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N1(C(=O)C2C(C(=O)O)CCCC2)C(Cc2c1cccc2)C
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C17H21NO3/c1-11-10-12-6-2-5-9-15(12)18(11)16(19)13-7-3-4-8-14(13)17(20)21/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,21)
• InChIKey: WPCKPUAXLIGPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonyl]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD06059147
• PubChem SID: 164325729
• PubChem CID: 18070974

CALCULATED PROPERTIES

• Acid pKa: 4.400231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7363626
• LogD (pH = 7.4): -0.02009179
• Log P: 2.8677325
• Molar Refractivity: 79.2074 cm^3
• Polarizability: 30.837322 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%