3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 225677
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N4O2/c26-20(12-25-13-22-17-7-3-2-6-15(17)21(25)27)24-10-9-19-16(11-24)14-5-1-4-8-18(14)23-19/h1-8,13,23H,9-12H2
• InChIKey: PFAPODXTMJDMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)quinazolin-4-one

Database IDs

• PubChem SID: 164281587
• PubChem CID: 42324991

CALCULATED PROPERTIES

• Acid pKa: 15.430757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6200948
• LogD (pH = 7.4): 1.6212196
• Log P: 1.6212339
• Molar Refractivity: 104.4929 cm^3
• Polarizability: 39.45791 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds