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

• ChemBase ID: 545156
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cc(=O)[nH]c3c1cccc3)c([nH]2)C
• InChI: InChI=1S/C22H18N4O2/c1-13-15(17-10-14(12-23)6-7-20(17)25-13)8-9-24-22(28)18-11-21(27)26-19-5-3-2-4-16(18)19/h2-7,10-11,25H,8-9H2,1H3,(H,24,28)(H,26,27)
• InChIKey: KBNSFMZONCPEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342038
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6725166
• LogD (pH = 7.4): 2.6725163
• Log P: 2.6725168
• Molar Refractivity: 109.3227 cm^3
• Polarizability: 41.27192 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -4.51
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4