2,3-dimethyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide

• ChemBase ID: 829131
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cnccc1)Cc1ccc(OCC3OCCC3)cc1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C29H31N3O3/c1-20-21(2)31-28-12-9-24(15-27(20)28)29(33)32(18-23-5-3-13-30-16-23)17-22-7-10-25(11-8-22)35-19-26-6-4-14-34-26/h3,5,7-13,15-16,26,31H,4,6,14,17-19H2,1-2H3
• InChIKey: XDLZPYXBISEOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
• Synonyms: 2,3-dimethyl-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.12207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.502923
• LogD (pH = 7.4): 4.5741653
• Log P: 4.5751743
• Molar Refractivity: 137.9934 cm^3
• Polarizability: 53.720722 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -6.91
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8