N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase ID: 864339
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H22ClN3O/c1-13-6-4-5-7-17(13)19(24(2)3)20(25)22-12-16-11-14-10-15(21)8-9-18(14)23-16/h4-11,19,23H,12H2,1-3H3,(H,22,25)
• InChIKey: LGDGWAYKMQDHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9832199
• LogD (pH = 7.4): 3.5789857
• Log P: 3.8820179
• Molar Refractivity: 102.5721 cm^3
• Polarizability: 40.706863 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.19
• LOG S: -5.37
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5