N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 221740
• Molecular Formular: C22H21ClN4O4
• Molecular Mass: 440.87954
• Monoisotopic Mass: 440.12513285
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H21ClN4O4/c1-30-19-8-16-18(9-20(19)31-2)26-12-27(22(16)29)11-21(28)24-6-5-13-10-25-17-4-3-14(23)7-15(13)17/h3-4,7-10,12,25H,5-6,11H2,1-2H3,(H,24,28)
• InChIKey: AKSZIPCZYVQPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164277650
• PubChem CID: 29148121

CALCULATED PROPERTIES

• Acid pKa: 14.221514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2432196
• LogD (pH = 7.4): 2.2437265
• Log P: 2.2437332
• Molar Refractivity: 118.7849 cm^3
• Polarizability: 45.273922 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds