6-methyl-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 25001
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1(=O)Nc2c(C1C=O)ccc(c2)C
• Canonical SMILES: O=CC1C(=O)Nc2c1ccc(c2)C
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-7-8(5-12)10(13)11-9(7)4-6/h2-5,8H,1H3,(H,11,13)
• InChIKey: DMGZZKBQJHNTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 6-Methyl-2-oxoindoline-3-carbaldehyde

Database IDs

• CAS Number: 845655-53-0
• MDL Number: MFCD09971851
• PubChem SID: 160988308
• PubChem CID: 46736065

CALCULATED PROPERTIES

• Acid pKa: 6.144134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0727814
• LogD (pH = 7.4): -0.112861425
• Log P: 1.1615342
• Molar Refractivity: 49.9924 cm^3
• Polarizability: 18.159622 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 98%