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

• ChemBase ID: 224796
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-24-19-9-5-3-7-17(19)21(27)25(14)11-10-22-20(26)12-15-13-23-18-8-4-2-6-16(15)18/h2-9,13,23H,10-12H2,1H3,(H,22,26)
• InChIKey: XODWNYHWBUYHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280706
• PubChem CID: 52905323

CALCULATED PROPERTIES

• Acid pKa: 15.305728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9488018
• LogD (pH = 7.4): 1.9520397
• Log P: 1.9520812
• Molar Refractivity: 105.4886 cm^3
• Polarizability: 40.191967 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