3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 222394
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O4/c1-30-20-11-17-19(12-21(20)31-2)26-14-27(23(17)29)10-8-22(28)24-9-7-15-13-25-18-6-4-3-5-16(15)18/h3-6,11-14,25H,7-10H2,1-2H3,(H,24,28)
• InChIKey: RQLUOQBDHRJBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164278304
• PubChem CID: 39378049

CALCULATED PROPERTIES

• Acid pKa: 15.01093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8756878
• LogD (pH = 7.4): 1.8766884
• Log P: 1.8767011
• Molar Refractivity: 118.6795 cm^3
• Polarizability: 45.226536 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds