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

• ChemBase ID: 224659
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-23-12-16(14-6-3-5-9-18(14)23)19(25)21-10-11-24-13-22-17-8-4-2-7-15(17)20(24)26/h2-9,12-13H,10-11H2,1H3,(H,21,25)
• InChIKey: XBBTXQWMCVNZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280569
• PubChem CID: 52905182

CALCULATED PROPERTIES

• Acid pKa: 15.165008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1447265
• LogD (pH = 7.4): 2.1468658
• Log P: 2.1468933
• Molar Refractivity: 101.8434 cm^3
• Polarizability: 38.05874 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds