N-[2-(azepan-1-yl)ethyl]-4-chloro-N-methyl-1H-indole-2-carboxamide

• ChemBase ID: 754613
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)cccc2Cl)CCN1CCCCCC1
• InChI: InChI=1S/C18H24ClN3O/c1-21(11-12-22-9-4-2-3-5-10-22)18(23)17-13-14-15(19)7-6-8-16(14)20-17/h6-8,13,20H,2-5,9-12H2,1H3
• InChIKey: NWXBJCVDZOCCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-4-chloro-N-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-4-chloro-N-methyl-1H-indole-2-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-4-chloro-N-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0992992
• LogD (pH = 7.4): 1.762464
• Log P: 3.2076254
• Molar Refractivity: 95.4607 cm^3
• Polarizability: 37.618847 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.83
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4