2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 779252
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1CC(CC1)N(C)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H30N4O/c1-5-18-14(2)17-10-15(6-7-19(17)22-18)11-21-20(25)13-24-9-8-16(12-24)23(3)4/h6-7,10,16,22H,5,8-9,11-13H2,1-4H3,(H,21,25)
• InChIKey: MQLCAZRDFACZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• Synonyms: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1860313
• LogD (pH = 7.4): 0.3332316
• Log P: 2.110473
• Molar Refractivity: 103.7913 cm^3
• Polarizability: 41.03954 Å^3
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.76
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 6