3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 762489
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC(C1)(O)c1ccccc1C)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H24N2O3/c1-14-7-8-19-16(11-14)17(20(23-19)21(25)26)12-24-10-9-22(27,13-24)18-6-4-3-5-15(18)2/h3-8,11,23,27H,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: FNRVHBNEWDZCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1811793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.79170704
• LogD (pH = 7.4): 0.7918662
• Log P: 0.7928435
• Molar Refractivity: 106.2644 cm^3
• Polarizability: 41.616154 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.41
• LOG S: -4.77
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 4