2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase ID: 687382
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)(C)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C22H27FN2O3/c1-14-16(11-20(28)24-22(2,3)13-26)21-18(9-6-10-19(21)27)25(14)12-15-7-4-5-8-17(15)23/h4-5,7-8,26H,6,9-13H2,1-3H3,(H,24,28)
• InChIKey: HTQFPUCEWVLMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4770463
• LogD (pH = 7.4): 2.477046
• Log P: 2.4770463
• Molar Refractivity: 107.3682 cm^3
• Polarizability: 40.398666 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.7
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6