4-(4-cyclohexylphenyl)-2-(1-methyl-1H-indol-3-yl)-4-oxobutanoic acid

• ChemBase ID: 74575
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: n1(cc(c2c1cccc2)C(CC(=O)c1ccc(cc1)C1CCCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cn(c2c1cccc2)C)CC(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29)
• InChIKey: DMSMXAUCEQPFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexylphenyl)-2-(1-methyl-1H-indol-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00170932
• PubChem SID: 162039494
• PubChem CID: 2737685

CALCULATED PROPERTIES

• Acid pKa: 4.1929054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.144572
• LogD (pH = 7.4): 2.4317024
• Log P: 5.4699736
• Molar Refractivity: 114.1984 cm^3
• Polarizability: 45.074112 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false