N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide

• ChemBase ID: 839729
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCN1CCOCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCCN1CCOCC1
• InChI: InChI=1S/C24H28FN3O2/c1-17-20-15-18(16-26-23(29)7-4-10-28-11-13-30-14-12-28)8-9-22(20)27-24(17)19-5-2-3-6-21(19)25/h2-3,5-6,8-9,15,27H,4,7,10-14,16H2,1H3,(H,26,29)
• InChIKey: PUDDAJOERXSVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-morpholin-4-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6294705
• LogD (pH = 7.4): 3.179818
• Log P: 3.4386446
• Molar Refractivity: 117.2909 cm^3
• Polarizability: 47.173927 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -5.19
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7