5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 499497
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: N1C(=O)Cc2c1ccc(/C=C/c1ccccc1)c2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)/C=C/c1ccccc1
• InChI: InChI=1S/C16H13NO/c18-16-11-14-10-13(8-9-15(14)17-16)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,17,18)/b7-6+
• InChIKey: BIZQAGRMANTINP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-[(E)-2-phenylethenyl]-1,3-dihydroindol-2-one
• Synonyms: 5-[(E)-2-phenylvinyl]-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214687
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4118912
• LogD (pH = 7.4): 3.4118905
• Log P: 3.4118912
• Molar Refractivity: 75.0397 cm^3
• Polarizability: 27.693247 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.76
• LOG S: -4.13
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2