2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-indole

• ChemBase ID: 336980
• Molecular Formular: C19H18Cl2N2O
• Molecular Mass: 361.26502
• Monoisotopic Mass: 360.07961857
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18Cl2N2O/c20-16-6-5-14(10-17(16)21)19-12-23(7-8-24-19)11-15-9-13-3-1-2-4-18(13)22-15/h1-6,9-10,19,22H,7-8,11-12H2
• InChIKey: HLGRHPQVZDXDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-indole
• Synonyms: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0078526
• LogD (pH = 7.4): 4.6858473
• Log P: 4.707235
• Molar Refractivity: 98.5316 cm^3
• Polarizability: 39.57085 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: 4.16
• LOG S: -4.38
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3