3-methyl-5-phenoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 812297
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C1(=O)C(c2cc(ccc2N1)Oc1ccccc1)C
• Canonical SMILES: O=C1Nc2c(C1C)cc(cc2)Oc1ccccc1
• InChI: InChI=1S/C15H13NO2/c1-10-13-9-12(7-8-14(13)16-15(10)17)18-11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17)
• InChIKey: IIKIJJJITNWFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-methyl-5-phenoxy-1,3-dihydroindol-2-one
• Synonyms: 5-PHENOXY-3-METHYLINDOLINE-2-ONE

Database IDs

• CAS Number: 115608-94-1

CALCULATED PROPERTIES

• Acid pKa: 12.03733
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1153235
• LogD (pH = 7.4): 3.1153138
• Log P: 3.1153235
• Molar Refractivity: 70.4002 cm^3
• Polarizability: 26.643715 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%