5-methoxy-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 25003
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)C(c2c(N1)ccc(c2)OC)C=O
• Canonical SMILES: O=CC1C(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-12)10(13)11-9/h2-5,8H,1H3,(H,11,13)
• InChIKey: OOQUAIXBELNELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 5-Methoxy-2-oxoindoline-3-carbaldehyde

Database IDs

• CAS Number: 52508-88-0
• MDL Number: MFCD08691731; MFCD20502959
• PubChem SID: 160988310
• PubChem CID: 45791293

CALCULATED PROPERTIES

• Acid pKa: 5.3570237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11244758
• LogD (pH = 7.4): -1.5271527
• Log P: 0.49044156
• Molar Refractivity: 51.4144 cm^3
• Polarizability: 18.939808 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%