N-[1-(2-methylpropyl)-1H-indol-4-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 226230
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)Nc1c2c(n(cc2)CC(C)C)ccc1
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H22N4O2/c1-15(2)12-25-11-10-16-19(8-5-9-20(16)25)24-21(27)13-26-14-23-18-7-4-3-6-17(18)22(26)28/h3-11,14-15H,12-13H2,1-2H3,(H,24,27)
• InChIKey: URUNRXMSGPIRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methylpropyl)-1H-indol-4-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[1-(2-methylpropyl)indol-4-yl]-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164282140
• PubChem CID: 71692194

CALCULATED PROPERTIES

• Acid pKa: 12.089178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.426304
• LogD (pH = 7.4): 3.427421
• Log P: 3.4274442
• Molar Refractivity: 111.8854 cm^3
• Polarizability: 41.946323 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds