N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 757699
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H27N3O3/c1-5-20-14(3)17-9-13(2)8-15(23(17)27-20)12-25-24(29)19-11-22(28)26-21-7-6-16(30-4)10-18(19)21/h6-10,19,27H,5,11-12H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: RSDDYXLAWDJLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5705872
• LogD (pH = 7.4): 3.5705872
• Log P: 3.5705872
• Molar Refractivity: 119.0631 cm^3
• Polarizability: 45.65122 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.31
• LOG S: -4.98
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5