3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide

• ChemBase ID: 679954
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-9-5-6-10(2)14-13(9)11(3)15(19-14)16(21)18-12-7-8-20(4)17(12)22/h5-6,12,19H,7-8H2,1-4H3,(H,18,21)
• InChIKey: UCFINFCXPFOXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-(1-methyl-2-oxo-3-pyrrolidinyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.2217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8253733
• LogD (pH = 7.4): 1.8253733
• Log P: 1.8253734
• Molar Refractivity: 86.4626 cm^3
• Polarizability: 33.347286 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.47
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2