N-methyl-N-(pyridin-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase ID: 723305
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1cnccc1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1cccnc1)C)C
• InChI: InChI=1S/C24H33N3O2/c1-16(2)14-27-17(3)19(23-20(27)11-24(4,5)12-21(23)28)10-22(29)26(6)15-18-8-7-9-25-13-18/h7-9,13,16H,10-12,14-15H2,1-6H3
• InChIKey: NSNBQWCWBALYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyridin-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-methyl-N-(pyridin-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• Synonyms: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.381489
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0923822
• LogD (pH = 7.4): 3.163658
• Log P: 3.1646676
• Molar Refractivity: 117.3102 cm^3
• Polarizability: 44.724182 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -4.91
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5