N-(4-ethylphenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 221934
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1ccc(cc1)CC)cc3
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C20H19N3O2/c1-2-13-5-8-15(9-6-13)21-19(24)14-7-10-16-17(12-14)22-18-4-3-11-23(18)20(16)25/h5-10,12H,2-4,11H2,1H3,(H,21,24)
• InChIKey: GIJJERDIRUKYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-(4-ethylphenyl)-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164277844
• PubChem CID: 26721904

CALCULATED PROPERTIES

• Acid pKa: 11.905544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2735333
• LogD (pH = 7.4): 3.2739756
• Log P: 3.2739944
• Molar Refractivity: 100.3576 cm^3
• Polarizability: 35.98712 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds