N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 226142
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c1-24-20(26)16-8-3-2-7-15(16)18(23-24)19(25)21-11-10-13-12-22-17-9-5-4-6-14(13)17/h2-9,12,22H,10-11H2,1H3,(H,21,25)
• InChIKey: DPZUAVYVDXNIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

Database IDs

• PubChem SID: 164282052
• PubChem CID: 35769788

CALCULATED PROPERTIES

• Acid pKa: 14.687997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5469341
• LogD (pH = 7.4): 2.5469341
• Log P: 2.5469341
• Molar Refractivity: 99.8609 cm^3
• Polarizability: 38.350365 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds