(3E)-3-[(4-bromophenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 185609
• Molecular Formular: C18H13BrN2O
• Molecular Mass: 353.21262
• Monoisotopic Mass: 352.02112505
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C/c1ccc(Br)cc1)/CC2
• Canonical SMILES: Brc1ccc(cc1)/C=C/1\CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C18H13BrN2O/c19-14-7-5-12(6-8-14)11-13-9-10-21-17(13)20-16-4-2-1-3-15(16)18(21)22/h1-8,11H,9-10H2/b13-11+
• InChIKey: HPRXYXQHOXJMCR-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-bromophenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3E)-3-[(4-bromophenyl)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164241519
• PubChem CID: 5929756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0457087
• LogD (pH = 7.4): 4.0472984
• Log P: 4.047319
• Molar Refractivity: 92.9511 cm^3
• Polarizability: 33.75016 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds