N-(1H-indol-5-yl)-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase ID: 225674
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)Nc1cc2c([nH]cc2)cc1)C(C)C
• Canonical SMILES: O=C(Cc1nn(C(C)C)c(=O)c2c1cccc2)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-13(2)25-21(27)17-6-4-3-5-16(17)19(24-25)12-20(26)23-15-7-8-18-14(11-15)9-10-22-18/h3-11,13,22H,12H2,1-2H3,(H,23,26)
• InChIKey: KCJQFRAQWROCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-(3-isopropyl-4-oxophthalazin-1-yl)acetamide

Database IDs

• PubChem SID: 164281584
• PubChem CID: 71753453

CALCULATED PROPERTIES

• Acid pKa: 12.898683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2573855
• LogD (pH = 7.4): 3.257384
• Log P: 3.2573855
• Molar Refractivity: 105.7683 cm^3
• Polarizability: 40.188065 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds