1-[2-(diethylamino)ethyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 248933
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CCN(CC)CC
• Canonical SMILES: CCN(CCN1c2ccccc2C(=O)C1=O)CC
• InChI: InChI=1S/C14H18N2O2/c1-3-15(4-2)9-10-16-12-8-6-5-7-11(12)13(17)14(16)18/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: WMHBXPUPWSINQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]indole-2,3-dione
• Synonyms: 1-[2-(diethylamino)ethyl]-1H-indole-2,3-dione

Database IDs

• CAS Number: 106110-61-6
• MDL Number: MFCD00440210
• PubChem SID: 164304843
• PubChem CID: 3317630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.87726545
• LogD (pH = 7.4): 0.8814939
• Log P: 1.54787
• Molar Refractivity: 71.1072 cm^3
• Polarizability: 27.098686 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%