2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase ID: 496316
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(c(c(c2c1cccc2)CNCc1cc(c(cc1)C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N3O/c1-14-8-9-17(10-15(14)2)11-23-12-19-16(3)24(13-21(22)25)20-7-5-4-6-18(19)20/h4-10,23H,11-13H2,1-3H3,(H2,22,25)
• InChIKey: XMKMZVAOEAYQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methylindol-1-yl]acetamide
• Synonyms: 2-(3-{[(3,4-dimethylbenzyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3229425
• LogD (pH = 7.4): 1.5100751
• Log P: 3.4759507
• Molar Refractivity: 103.0407 cm^3
• Polarizability: 40.57961 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -4.35
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 6