3,5-dimethyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide

• ChemBase ID: 741069
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H21N3O2/c1-10-6-7-13-12(9-10)11(2)15(19-13)17(22)20-14-5-3-4-8-18-16(14)21/h6-7,9,14,19H,3-5,8H2,1-2H3,(H,18,21)(H,20,22)
• InChIKey: QOBKBQHWJDUYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646078
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0502071
• LogD (pH = 7.4): 2.0502071
• Log P: 2.0502071
• Molar Refractivity: 85.7703 cm^3
• Polarizability: 33.424675 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.75
• LOG S: -2.88
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2