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

• ChemBase ID: 226581
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1nn(C(C)C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C24H26N4O3/c1-15(2)28-24(30)19-7-5-4-6-18(19)22(27-28)13-23(29)25-11-10-16-14-26-21-9-8-17(31-3)12-20(16)21/h4-9,12,14-15,26H,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: CJIKSXCQHYHOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282491
• PubChem CID: 71753743

CALCULATED PROPERTIES

• Acid pKa: 12.425415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.09528
• LogD (pH = 7.4): 3.095276
• Log P: 3.0952802
• Molar Refractivity: 120.0407 cm^3
• Polarizability: 46.395382 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