N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide

• ChemBase ID: 757676
• Molecular Formular: C22H17ClFN3O
• Molecular Mass: 393.8412832
• Monoisotopic Mass: 393.10441808
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(F)cncc1)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccncc2F)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H17ClFN3O/c1-13-18-10-16(23)9-15(11-26-22(28)17-7-8-25-12-19(17)24)21(18)27-20(13)14-5-3-2-4-6-14/h2-10,12,27H,11H2,1H3,(H,26,28)
• InChIKey: SNYBDDCLPOTDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• Synonyms: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoroisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.480488
• LogD (pH = 7.4): 4.4805155
• Log P: 4.4805193
• Molar Refractivity: 108.6514 cm^3
• Polarizability: 43.112366 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.38
• LOG S: -5.81
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4