(3Z)-3-[(dimethylamino)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 59734
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C\1(=C/N(C)C)/C(=O)Nc2c1cccc2
• Canonical SMILES: CN(/C=C/1\C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C11H12N2O/c1-13(2)7-9-8-5-3-4-6-10(8)12-11(9)14/h3-7H,1-2H3,(H,12,14)/b9-7-
• InChIKey: GRHZRAGCCPFBLA-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(dimethylamino)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(dimethylamino)methylidene]-1H-indol-2-one
• Synonyms: (Z)-3-((dimethylamino)methylene)indolin-2-one; (3Z)-3-[(Dimethylamino)methylene]-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD00665175
• PubChem SID: 162064497
• PubChem CID: 728912

CALCULATED PROPERTIES

• Acid pKa: 11.190451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.810404
• LogD (pH = 7.4): 1.2405739
• Log P: 1.2501261
• Molar Refractivity: 57.6673 cm^3
• Polarizability: 20.961035 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-7623

Z,E Isomers (1:1)