4-chloro-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1H-indole-2-carboxamide

• ChemBase ID: 550669
• Molecular Formular: C20H20ClFN2O2
• Molecular Mass: 374.8364032
• Monoisotopic Mass: 374.11973379
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2c([nH]1)cccc2Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20ClFN2O2/c1-26-11-3-10-24(13-14-6-8-15(22)9-7-14)20(25)19-12-16-17(21)4-2-5-18(16)23-19/h2,4-9,12,23H,3,10-11,13H2,1H3
• InChIKey: QLUUTUMPKFBPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1H-indole-2-carboxamide
• Synonyms: 4-chloro-N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.990638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7742052
• LogD (pH = 7.4): 3.7741954
• Log P: 3.7742052
• Molar Refractivity: 101.4365 cm^3
• Polarizability: 39.39076 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -4.19
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7