2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1H-indole

• ChemBase ID: 788468
• Molecular Formular: C19H19ClN2O
• Molecular Mass: 326.81996
• Monoisotopic Mass: 326.11859092
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19ClN2O/c20-16-7-5-14(6-8-16)19-13-22(9-10-23-19)12-17-11-15-3-1-2-4-18(15)21-17/h1-8,11,19,21H,9-10,12-13H2
• InChIKey: KWTORMUTXGFMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1H-indole
• Synonyms: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6822703
• LogD (pH = 7.4): 3.9820294
• Log P: 4.10319
• Molar Refractivity: 93.7268 cm^3
• Polarizability: 37.70313 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -3.73
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3