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

• ChemBase ID: 219983
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(12-24-13-23-18-8-4-2-6-16(18)20(24)26)21-10-9-14-11-22-17-7-3-1-5-15(14)17/h1-8,11,13,22H,9-10,12H2,(H,21,25)
• InChIKey: FWBJFDUALDDVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275893
• PubChem CID: 4788413

CALCULATED PROPERTIES

• Acid pKa: 15.125234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9538935
• LogD (pH = 7.4): 1.9550166
• Log P: 1.9550309
• Molar Refractivity: 101.0537 cm^3
• Polarizability: 38.34941 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds