3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 314615
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1[nH]c2c(c1)cccc2)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCc2cc3c([nH]2)cccc3)cc2c1cc(OC)cc2
• InChI: InChI=1S/C23H21N3O2/c1-3-10-26-22-13-20(28-2)9-8-17(22)11-18(23(26)27)14-24-15-19-12-16-6-4-5-7-21(16)25-19/h1,4-9,11-13,24-25H,10,14-15H2,2H3
• InChIKey: NTDXLJCNXSUKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• Synonyms: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(2-propyn-1-yl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27562484
• LogD (pH = 7.4): 2.008902
• Log P: 2.7153344
• Molar Refractivity: 110.579 cm^3
• Polarizability: 43.135124 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.665743

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -4.69
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 6