3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 225558
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H17ClN4O2/c22-13-5-6-18-15(9-13)16-10-25(8-7-19(16)24-18)20(27)11-26-12-23-17-4-2-1-3-14(17)21(26)28/h1-6,9,12,24H,7-8,10-11H2
• InChIKey: MOFOEDCYABXGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)quinazolin-4-one

Database IDs

• PubChem SID: 164281468
• PubChem CID: 55849520

CALCULATED PROPERTIES

• Acid pKa: 15.333917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2241395
• LogD (pH = 7.4): 2.2252643
• Log P: 2.2252786
• Molar Refractivity: 109.2977 cm^3
• Polarizability: 41.32377 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