N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 585681
• Molecular Formular: C21H20FN3O
• Molecular Mass: 349.4014032
• Monoisotopic Mass: 349.1590405
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1NCC=C1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1C=CCN1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O/c1-13-16-11-14(12-24-21(26)19-7-4-10-23-19)8-9-18(16)25-20(13)15-5-2-3-6-17(15)22/h2-9,11,19,23,25H,10,12H2,1H3,(H,24,26)
• InChIKey: IANXZDXZVBAUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780654
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.22515485
• LogD (pH = 7.4): 1.5984187
• Log P: 3.3160703
• Molar Refractivity: 101.5622 cm^3
• Polarizability: 40.73744 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.99
• LOG S: -5.16
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4