N-[2-(1H-indol-3-yl)ethyl]-2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 223374
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1(nc(ccc1=O)c1cc(OC)ccc1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)c1ccc(=O)n(n1)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O3/c1-30-18-6-4-5-16(13-18)20-9-10-23(29)27(26-20)15-22(28)24-12-11-17-14-25-21-8-3-2-7-19(17)21/h2-10,13-14,25H,11-12,15H2,1H3,(H,24,28)
• InChIKey: ITJLXOBNWPSSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

Database IDs

• PubChem SID: 164279284
• PubChem CID: 49652178

CALCULATED PROPERTIES

• Acid pKa: 15.0424385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4325004
• LogD (pH = 7.4): 2.4325004
• Log P: 2.4325004
• Molar Refractivity: 115.3209 cm^3
• Polarizability: 44.53433 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds