[(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine

• ChemBase ID: 490609
• Molecular Formular: C20H23FN2O
• Molecular Mass: 326.4078232
• Monoisotopic Mass: 326.17944159
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1cc(c(cc1)F)OC)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H23FN2O/c1-4-18-13(2)16-9-14(6-8-19(16)23-18)11-22-12-15-5-7-17(21)20(10-15)24-3/h5-10,22-23H,4,11-12H2,1-3H3
• InChIKey: GXXPFAWSMMMTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]amine
• Synonyms: 1-(2-ethyl-3-methyl-1H-indol-5-yl)-N-(4-fluoro-3-methoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.428387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6035087
• LogD (pH = 7.4): 3.1592596
• Log P: 4.5753655
• Molar Refractivity: 96.3996 cm^3
• Polarizability: 37.882122 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.14
• LOG S: -4.83
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4