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

• ChemBase ID: 862232
• Molecular Formular: C23H24N4OS
• Molecular Mass: 404.52786
• Monoisotopic Mass: 404.16708241
• SMILES: n1(cc(c2c1cccc2)CN(Cc1c(ccs1)C)Cc1ncccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C23H24N4OS/c1-17-9-11-29-22(17)15-26(14-19-6-4-5-10-25-19)12-18-13-27(16-23(24)28)21-8-3-2-7-20(18)21/h2-11,13H,12,14-16H2,1H3,(H2,24,28)
• InChIKey: BDNIJNWECUBNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5068384
• LogD (pH = 7.4): 3.199108
• Log P: 3.6471698
• Molar Refractivity: 116.9679 cm^3
• Polarizability: 46.1808 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.51
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8