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

• ChemBase ID: 222414
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1cc(C(=O)C)ccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H17N3O3/c1-12(24)13-4-2-5-15(10-13)21-19(25)14-7-8-16-17(11-14)22-18-6-3-9-23(18)20(16)26/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,25)
• InChIKey: GOKIRCHIQBBSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278324
• PubChem CID: 9095690

CALCULATED PROPERTIES

• Acid pKa: 10.568223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8731875
• LogD (pH = 7.4): 1.873366
• Log P: 1.8736519
• Molar Refractivity: 101.1182 cm^3
• Polarizability: 36.130257 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds