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

• ChemBase ID: 224845
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(10-9-15-13-23-18-7-3-1-5-16(15)18)22-11-12-25-14-24-19-8-4-2-6-17(19)21(25)27/h1-8,13-14,23H,9-12H2,(H,22,26)
• InChIKey: PYPDBXDLVJOCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280755
• PubChem CID: 52905372

CALCULATED PROPERTIES

• Acid pKa: 15.39022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3457847
• LogD (pH = 7.4): 2.3479238
• Log P: 2.3479512
• Molar Refractivity: 105.5991 cm^3
• Polarizability: 40.193077 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds