3-methyl-1-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 144677
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: CC1c2ccccc2N(C1=O)c1ccccc1
• Canonical SMILES: O=C1C(C)c2c(N1c1ccccc1)cccc2
• InChI: InChI=1S/C15H13NO/c1-11-13-9-5-6-10-14(13)16(15(11)17)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: DJKASMOURATDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-methyl-1-phenyl-3H-indol-2-one
• Synonyms: 3-Methyl-1-phenylindoline-2-one; 3-Methyl-1-phenylindolin-2-one; 3-甲基-1-苯基吲哚酮; 3-甲基-1-苯基吲哚啉-2-酮

Database IDs

• CAS Number: 23210-22-2
• MDL Number: MFCD00798609
• PubChem SID: 24879569; 162238889
• PubChem CID: 4990835

CALCULATED PROPERTIES

• Acid pKa: 13.566378
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1370609
• LogD (pH = 7.4): 3.1370606
• Log P: 3.1370609
• Molar Refractivity: 67.0529 cm^3
• Polarizability: 25.914068 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 78-81 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H13NO

DETAILS

Sigma Aldrich - 556637

Packaging
100, 500 mg in glass bottle
Application

• Reactant for stereoselective preparation of oxindole derivatives via asymmetrical Michael addition1