1-[(dimethylamino)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60693
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN(C)C
• Canonical SMILES: CN(CN1c2ccccc2C(=O)C1=O)C
• InChI: InChI=1S/C11H12N2O2/c1-12(2)7-13-9-6-4-3-5-8(9)10(14)11(13)15/h3-6H,7H2,1-2H3
• InChIKey: QQWDVUJPHMCDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(dimethylamino)methyl]indole-2,3-dione
• Synonyms: 1-[(Dimethylamino)methyl]-1H-indole-2,3-dione

Database IDs

• CAS Number: 13129-67-4
• MDL Number: MFCD00455593
• PubChem SID: 162026434
• PubChem CID: 1713771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7276444
• LogD (pH = 7.4): 0.94083095
• Log P: 0.9443551
• Molar Refractivity: 56.4195 cm^3
• Polarizability: 21.578966 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false