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

• ChemBase ID: 494539
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(CN1CCOCC1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C(CN1CCOCC1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-16(15-28-9-11-30-12-10-28)24(29)26-14-18-3-8-22-21(13-18)17(2)23(27-22)19-4-6-20(25)7-5-19/h3-8,13,16,27H,9-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: OOSNBQHZAURYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6424371
• LogD (pH = 7.4): 3.3034465
• Log P: 3.6929698
• Molar Refractivity: 117.1104 cm^3
• Polarizability: 47.16522 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.81
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6