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

• ChemBase ID: 567803
• Molecular Formular: C27H26ClN3O3
• Molecular Mass: 475.96664
• Monoisotopic Mass: 475.16626939
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1ncccc1)Cc1ccc(OC2CCOC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OC1COCC1
• InChI: InChI=1S/C27H26ClN3O3/c1-18-24-14-20(28)7-10-25(24)30-26(18)27(32)31(16-21-4-2-3-12-29-21)15-19-5-8-22(9-6-19)34-23-11-13-33-17-23/h2-10,12,14,23,30H,11,13,15-17H2,1H3
• InChIKey: YFOMSYFADHWDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4461093
• LogD (pH = 7.4): 4.4635406
• Log P: 4.463768
• Molar Refractivity: 132.3592 cm^3
• Polarizability: 51.969765 Å^3
• Polar Surface Area: 67.45 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: 3.78
• LOG S: -6.9
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7