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

• ChemBase ID: 225744
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(Cc1nn(C(C)C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c1-15(2)27-23(29)19-9-4-3-8-18(19)21(26-27)13-22(28)24-12-11-16-14-25-20-10-6-5-7-17(16)20/h3-10,14-15,25H,11-13H2,1-2H3,(H,24,28)
• InChIKey: KAHVDRGEZAAZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281654
• PubChem CID: 71753518

CALCULATED PROPERTIES

• Acid pKa: 12.425503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2529514
• LogD (pH = 7.4): 3.2529473
• Log P: 3.2529514
• Molar Refractivity: 113.5775 cm^3
• Polarizability: 43.886887 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds