3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase ID: 507996
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-13-10-16(21-18(11-13)14(2)15(3)26-21)12-25-20(27)8-9-24-22(28)17-6-4-5-7-19(17)23/h4-7,10-11,26H,8-9,12H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: JJJOGSGNMISLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-oxo-3-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252388
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3716328
• LogD (pH = 7.4): 3.3716323
• Log P: 3.3716328
• Molar Refractivity: 108.6836 cm^3
• Polarizability: 41.46507 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.63
• LOG S: -4.23
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6