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

• ChemBase ID: 180653
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C/c1ccccc1)/CC2
• Canonical SMILES: O=c1n2CC/C(=C\c3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C18H14N2O/c21-18-15-8-4-5-9-16(15)19-17-14(10-11-20(17)18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2/b14-12+
• InChIKey: SMIVDYUWPSDRLK-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236563
• PubChem CID: 6514539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2768629
• LogD (pH = 7.4): 3.2785447
• Log P: 3.2785661
• Molar Refractivity: 85.3283 cm^3
• Polarizability: 31.053474 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