N-[4-(1H-indol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide

• ChemBase ID: 599184
• Molecular Formular: C23H18N4O2
• Molecular Mass: 382.41462
• Monoisotopic Mass: 382.14297584
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)c1cnccc1)cc2)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc2c1cc[nH]2)NC(=O)c1cccnc1
• InChI: InChI=1S/C23H18N4O2/c28-22-12-19(16-4-1-5-20-18(16)8-10-25-20)17-7-6-15(11-21(17)27-22)26-23(29)14-3-2-9-24-13-14/h1-11,13,19,25H,12H2,(H,26,29)(H,27,28)
• InChIKey: QPCZEOJDMQKHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-indol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-indol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]pyridine-3-carboxamide
• Synonyms: N-[4-(1H-indol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696778
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9064732
• LogD (pH = 7.4): 2.9103642
• Log P: 2.9104164
• Molar Refractivity: 113.2926 cm^3
• Polarizability: 42.831665 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -4.21
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3