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

• ChemBase ID: 709999
• 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)CC
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-2-16-13-24(10-11-26-16)21(25)20-19(14-6-4-3-5-7-14)17-12-15(22)8-9-18(17)23-20/h3-9,12,16,23H,2,10-11,13H2,1H3
• InChIKey: ZWJNCAQCHIZGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2735405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2618685
• LogD (pH = 7.4): 4.261863
• Log P: 4.2618685
• Molar Refractivity: 103.8521 cm^3
• Polarizability: 42.220665 Å^3
• Polar Surface Area: 45.33 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: 2.71
• LOG S: -4.2
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3