5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase ID: 527134
• Molecular Formular: C20H24ClN5O
• Molecular Mass: 385.89046
• Monoisotopic Mass: 385.16693809
• SMILES: N1C(C(=O)NCc2c(N3CCN(CC3)C)nccc2)Cc2c1ccc(c2)Cl
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C20H24ClN5O/c1-25-7-9-26(10-8-25)19-14(3-2-6-22-19)13-23-20(27)18-12-15-11-16(21)4-5-17(15)24-18/h2-6,11,18,24H,7-10,12-13H2,1H3,(H,23,27)
• InChIKey: XYCZIYOOKOERQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}indoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25755063
• LogD (pH = 7.4): 1.9438916
• Log P: 2.2530518
• Molar Refractivity: 110.1629 cm^3
• Polarizability: 41.006836 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.95
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4