N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 558023
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: c12ccn(c1cccc2C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H24FN3O/c1-25-14-11-18-19(5-4-6-20(18)25)22(27)24-15-21(26-12-2-3-13-26)16-7-9-17(23)10-8-16/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,24,27)
• InChIKey: ZRRQUQILDPRCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4395512
• LogD (pH = 7.4): 3.1714792
• Log P: 3.7213843
• Molar Refractivity: 106.0756 cm^3
• Polarizability: 41.22132 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -4.32
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5