2-[(E)-2-(1H-indol-3-yl)ethenyl]-4H-1,3-benzoxazin-4-one

• ChemBase ID: 209267
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: n1c(=O)c2c(oc1/C=C/c1c[nH]c3c1cccc3)cccc2
• Canonical SMILES: O=c1nc(/C=C/c2c[nH]c3c2cccc3)oc2c1cccc2
• InChI: InChI=1S/C18H12N2O2/c21-18-14-6-2-4-8-16(14)22-17(20-18)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-11,19H/b10-9+
• InChIKey: AOBQKOIATVZUIC-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(1H-indol-3-yl)ethenyl]-4H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1,3-benzoxazin-4-one

Database IDs

• PubChem SID: 164265177
• PubChem CID: 6216717

CALCULATED PROPERTIES

• Acid pKa: 16.189318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2854626
• LogD (pH = 7.4): 3.2854626
• Log P: 3.2854626
• Molar Refractivity: 84.7286 cm^3
• Polarizability: 33.068893 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds