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

• ChemBase ID: 231330
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N1(C(=O)C2C(C(=O)O)CCCC2)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H19NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,20)
• InChIKey: GYUQJDSKNBDITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indole-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(2,3-Dihydro-indole-1-carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01350480
• PubChem SID: 164287240
• PubChem CID: 2910617

CALCULATED PROPERTIES

• Acid pKa: 4.345175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2687727
• LogD (pH = 7.4): -0.47849044
• Log P: 2.4511576
• Molar Refractivity: 74.7886 cm^3
• Polarizability: 28.999657 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): 2.757

Product Information

• Purity: 95%