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

• ChemBase ID: 223562
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)Cn1nc(c2c(OC)cccc2)ccc1=O
• Canonical SMILES: COc1ccccc1c1ccc(=O)n(n1)CC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C23H21N3O3/c1-15-23(17-9-4-6-10-19(17)25(15)2)20(27)14-26-22(28)13-12-18(24-26)16-8-5-7-11-21(16)29-3/h4-13H,14H2,1-3H3
• InChIKey: KXRFODMJFVLMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279472
• PubChem CID: 49652320

CALCULATED PROPERTIES

• Acid pKa: 14.630063
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.180109
• LogD (pH = 7.4): 3.180109
• Log P: 3.180109
• Molar Refractivity: 113.0979 cm^3
• Polarizability: 43.23326 Å^3
• Polar Surface Area: 63.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds