(3Z)-3-[(phenylamino)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 182967
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\Nc1ccccc1)/CC2
• Canonical SMILES: O=c1n2CC/C(=C/Nc3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C18H15N3O/c22-18-15-8-4-5-9-16(15)20-17-13(10-11-21(17)18)12-19-14-6-2-1-3-7-14/h1-9,12,19H,10-11H2/b13-12-
• InChIKey: PQCWIGKLKXTBMR-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(phenylamino)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3Z)-3-[(phenylamino)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164238877
• PubChem CID: 1760812

CALCULATED PROPERTIES

• Acid pKa: 19.182589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5172384
• LogD (pH = 7.4): 2.5192904
• Log P: 2.5193167
• Molar Refractivity: 89.528 cm^3
• Polarizability: 32.109615 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Derivatives & analogs of Natural Compounds