1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 234663
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c(n(c2c1cc(cc2)OC)C1CCCCC1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2C1CCCCC1)C
• InChI: InChI=1S/C17H21NO3/c1-11-16(17(19)20)14-10-13(21-2)8-9-15(14)18(11)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,19,20)
• InChIKey: BPMZOSFCQREIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-5-methoxy-2-methylindole-3-carboxylic acid
• Synonyms: 1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01413215
• PubChem SID: 164290573
• PubChem CID: 915863

CALCULATED PROPERTIES

• Acid pKa: 3.3671212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6754475
• LogD (pH = 7.4): 0.38343343
• Log P: 3.7944274
• Molar Refractivity: 81.9245 cm^3
• Polarizability: 32.383083 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.718

Product Information

• Purity: 95%