N-(1H-indol-4-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 225569
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18(22-17-7-3-6-15-13(17)8-10-20-15)9-11-23-12-21-16-5-2-1-4-14(16)19(23)25/h1-8,10,12,20H,9,11H2,(H,22,24)
• InChIKey: ZEMCYDDWTNJFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164281479
• PubChem CID: 71753354

CALCULATED PROPERTIES

• Log P: 2.196478
• Molar Refractivity: 97.9439 cm^3
• Polarizability: 36.498123 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.213219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1940732
• LogD (pH = 7.4): 2.196447

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds