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

• ChemBase ID: 746538
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1c2c(NC(=O)C1)cccc2)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-3-18-13(2)16-10-14(8-9-20(16)24-18)12-23-22(27)17-11-21(26)25-19-7-5-4-6-15(17)19/h4-10,17,24H,3,11-12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: BPXCEASOQNNHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7041025
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.214837
• LogD (pH = 7.4): 3.2148368
• Log P: 3.214837
• Molar Refractivity: 107.5587 cm^3
• Polarizability: 41.382526 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.84
• LOG S: -4.26
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4