2-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-6-(2-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 223981
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)Cn1nc(c2c(OC)cccc2)ccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Cn1nc(ccc1=O)c1ccccc1OC)c(n2C)C
• InChI: InChI=1S/C24H23N3O4/c1-15-24(18-13-16(30-3)9-11-20(18)26(15)2)21(28)14-27-23(29)12-10-19(25-27)17-7-5-6-8-22(17)31-4/h5-13H,14H2,1-4H3
• InChIKey: LKSDATDDBSPALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-6-(2-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one

Database IDs

• PubChem SID: 164279891
• PubChem CID: 49652639

CALCULATED PROPERTIES

• Acid pKa: 14.791316
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0224378
• LogD (pH = 7.4): 3.0224378
• Log P: 3.0224378
• Molar Refractivity: 119.5611 cm^3
• Polarizability: 45.74384 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds