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

• ChemBase ID: 201403
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C\1(=C\2/NCCCCC2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/1\CCCCCN1)cccc2
• InChI: InChI=1S/C14H16N2O/c17-14-13(12-8-2-1-5-9-15-12)10-6-3-4-7-11(10)16-14/h3-4,6-7,15H,1-2,5,8-9H2,(H,16,17)/b13-12-
• InChIKey: BUUZXNKTNOPQRN-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257313
• PubChem CID: 5401851

CALCULATED PROPERTIES

• Acid pKa: 11.151188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8652303
• LogD (pH = 7.4): 1.877314
• Log P: 1.8775444
• Molar Refractivity: 70.1861 cm^3
• Polarizability: 25.759068 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds