5-chloro-2-(2,2-dimethylmorpholine-4-carbonyl)-3-phenyl-1H-indole

• ChemBase ID: 669097
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(OCC1)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CCOC(C1)(C)C
• InChI: InChI=1S/C21H21ClN2O2/c1-21(2)13-24(10-11-26-21)20(25)19-18(14-6-4-3-5-7-14)16-12-15(22)8-9-17(16)23-19/h3-9,12,23H,10-11,13H2,1-2H3
• InChIKey: CWKMIEGIBPNWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,2-dimethylmorpholine-4-carbonyl)-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-(2,2-dimethylmorpholine-4-carbonyl)-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-[(2,2-dimethyl-4-morpholinyl)carbonyl]-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0199227
• LogD (pH = 7.4): 4.0199175
• Log P: 4.0199227
• Molar Refractivity: 103.9663 cm^3
• Polarizability: 42.220665 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -4.21
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2