3-(azepan-2-ylidene)-1-ethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 185322
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C\1(=C\2/NCCCCC2)/C(=O)N(c2c1cccc2)CC
• Canonical SMILES: CCN1c2ccccc2/C(=C/2\CCCCCN2)/C1=O
• InChI: InChI=1S/C16H20N2O/c1-2-18-14-10-6-5-8-12(14)15(16(18)19)13-9-4-3-7-11-17-13/h5-6,8,10,17H,2-4,7,9,11H2,1H3/b15-13-
• InChIKey: DHSZVMHHBWRPFO-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-2-ylidene)-1-ethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(azepan-2-ylidene)-1-ethylindol-2-one

Database IDs

• PubChem SID: 164241232
• PubChem CID: 5377433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0881147
• LogD (pH = 7.4): 2.098287
• Log P: 2.0984185
• Molar Refractivity: 78.0506 cm^3
• Polarizability: 29.446024 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds