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

• ChemBase ID: 25002
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)Nc2c(C1C=O)ccc(c2)OC
• Canonical SMILES: O=CC1C(=O)Nc2c1ccc(c2)OC
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-7-8(5-12)10(13)11-9(7)4-6/h2-5,8H,1H3,(H,11,13)
• InChIKey: CLLHIWRIFVFCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52508-92-6
• MDL Number: MFCD08691733
• PubChem SID: 160988309
• PubChem CID: 45791294

CALCULATED PROPERTIES

• Acid pKa: 5.6374454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25291944
• LogD (pH = 7.4): -1.2639452
• Log P: 0.49044156
• Molar Refractivity: 51.4144 cm^3
• Polarizability: 18.940498 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