N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase ID: 842724
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H27N3O2/c1-12-13(2)21-17-7-6-14(8-16(12)17)19(25)22-15-9-18(24)23(10-15)11-20(3,4)5/h6-8,15,21H,9-11H2,1-5H3,(H,22,25)
• InChIKey: OEMSRJYWXJHQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7252584
• LogD (pH = 7.4): 2.7252586
• Log P: 2.7252586
• Molar Refractivity: 99.5536 cm^3
• Polarizability: 38.945656 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.69
• LOG S: -3.99
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4