N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 864878
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-19-9-4-3-8-17(19)15-18(22(24)27)21(26)23-12-6-13-25-14-11-16-7-2-5-10-20(16)25/h2,5,7,10-11,14-15H,3-4,6,8-9,12-13H2,1H3,(H,23,26)
• InChIKey: YEKSEPRAWWODSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.377432
• LogD (pH = 7.4): 2.3774323
• Log P: 2.3774323
• Molar Refractivity: 108.0967 cm^3
• Polarizability: 41.803177 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.38
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 5