6-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 227022
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: n12c(=O)c3c(nc1CCC2)cc(OCC(=O)N1Cc2c([nH]c4c2cccc4)CC1)cc3
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)COc1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C24H22N4O3/c29-23(27-11-9-20-18(13-27)16-4-1-2-5-19(16)25-20)14-31-15-7-8-17-21(12-15)26-22-6-3-10-28(22)24(17)30/h1-2,4-5,7-8,12,25H,3,6,9-11,13-14H2
• InChIKey: YALUDSIILSMQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 6-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethoxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164282932
• PubChem CID: 71754163

CALCULATED PROPERTIES

• Acid pKa: 15.475024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7384691
• LogD (pH = 7.4): 1.7392544
• Log P: 1.7392644
• Molar Refractivity: 118.3419 cm^3
• Polarizability: 44.92705 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds