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

• ChemBase ID: 703888
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ccc(OCc3cnccc3)cc1)CC1OCCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1ccc(cc1)OCc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C29H31N3O3/c1-20-21(2)31-28-12-9-24(15-27(20)28)29(33)32(18-26-6-4-14-34-26)17-22-7-10-25(11-8-22)35-19-23-5-3-13-30-16-23/h3,5,7-13,15-16,26,31H,4,6,14,17-19H2,1-2H3
• InChIKey: AYMSOPIXIOXIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.123241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.515436
• LogD (pH = 7.4): 4.574355
• Log P: 4.5751743
• Molar Refractivity: 137.9934 cm^3
• Polarizability: 53.718914 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: 4.95
• LOG S: -7.17
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8