2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase ID: 581450
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-18(19-16(24-14)6-3-7-17(19)27)21(28)23-13-15-5-4-8-22-20(15)26-11-9-25(2)10-12-26/h4-5,8,24H,3,6-7,9-13H2,1-2H3,(H,23,28)
• InChIKey: VLFWXUDMAMFWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• Synonyms: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9432745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5400544
• LogD (pH = 7.4): 1.146197
• Log P: 1.4554018
• Molar Refractivity: 111.4897 cm^3
• Polarizability: 41.015583 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.37
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4