N-[3-(azepan-1-yl)propyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide

• ChemBase ID: 339280
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C21H31N3O/c1-3-17-18-11-6-7-12-19(18)22-20(17)21(25)23(2)13-10-16-24-14-8-4-5-9-15-24/h6-7,11-12,22H,3-5,8-10,13-16H2,1-2H3
• InChIKey: FNUNTEKZFWJPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide
• Synonyms: N-(3-azepan-1-ylpropyl)-3-ethyl-N-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19850339
• LogD (pH = 7.4): 1.3410667
• Log P: 3.6215305
• Molar Refractivity: 105.1635 cm^3
• Polarizability: 41.235565 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.41
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6