2-[3-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 563714
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1(cc(c2c1cccc2)CN(Cc1c(OC)cccc1)Cc1cnccc1)CC(=O)N
• Canonical SMILES: COc1ccccc1CN(Cc1cn(c2c1cccc2)CC(=O)N)Cc1cccnc1
• InChI: InChI=1S/C25H26N4O2/c1-31-24-11-5-2-8-20(24)15-28(14-19-7-6-12-27-13-19)16-21-17-29(18-25(26)30)23-10-4-3-9-22(21)23/h2-13,17H,14-16,18H2,1H3,(H2,26,30)
• InChIKey: YQCQGSCRDKAIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-(3-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 122.0222 cm^3
• Polarizability: 48.310497 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.790433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8586159
• LogD (pH = 7.4): 2.5458329
• Log P: 2.9817238

供应商提供(Chembridge)

• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.43