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

• ChemBase ID: 488483
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: n1(c2c(c(c1C)CC(=O)NCCc1ccncc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C24H33N3O2/c1-16(2)15-27-17(3)19(23-20(27)13-24(4,5)14-21(23)28)12-22(29)26-11-8-18-6-9-25-10-7-18/h6-7,9-10,16H,8,11-15H2,1-5H3,(H,26,29)
• InChIKey: SREMZPWBNNQPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-[2-(pyridin-4-yl)ethyl]-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-[2-(4-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.642856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1133578
• LogD (pH = 7.4): 3.2279167
• Log P: 3.229653
• Molar Refractivity: 117.1685 cm^3
• Polarizability: 44.725964 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.79
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6