N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 580657
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc3n(ccc3cc2)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(c1)n(C)cc2)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-24(6-2)20(26)18-12-16(13-23(18)4)21-19(25)15-8-7-14-9-10-22(3)17(14)11-15/h7-11,16,18H,5-6,12-13H2,1-4H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: BSYZSJGWWWVUJV-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methylindole-6-carboxamide
• Synonyms: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-1-methyl-1H-indole-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06720007
• LogD (pH = 7.4): 1.252575
• Log P: 1.3808117
• Molar Refractivity: 103.5447 cm^3
• Polarizability: 40.550747 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.76
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 5