5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole

• ChemBase ID: 513396
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-14-17-10-16(24-2)5-6-18(17)22-19(14)12-23-8-9-25-20(13-23)15-4-3-7-21-11-15/h3-7,10-11,20,22H,8-9,12-13H2,1-2H3
• InChIKey: JGZIAYJPVHLLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-methoxy-3-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole
• Synonyms: 5-methoxy-3-methyl-2-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3150035
• LogD (pH = 7.4): 2.5395443
• Log P: 2.6372232
• Molar Refractivity: 98.2695 cm^3
• Polarizability: 39.21929 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -1.04
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4