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

• ChemBase ID: 223921
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)Cn1nc(c2occc2)ccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Cn1nc(ccc1=O)c1ccco1)c(n2C)C
• InChI: InChI=1S/C21H19N3O4/c1-13-21(15-11-14(27-3)6-8-17(15)23(13)2)18(25)12-24-20(26)9-7-16(22-24)19-5-4-10-28-19/h4-11H,12H2,1-3H3
• InChIKey: QZJPYLUOOCJIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279831
• PubChem CID: 49652591

CALCULATED PROPERTIES

• Acid pKa: 14.778883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2403557
• LogD (pH = 7.4): 2.2403557
• Log P: 2.2403557
• Molar Refractivity: 105.4888 cm^3
• Polarizability: 40.097984 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds