3-(1-methylpiperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 121272
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C1(=O)C(=C2CCN(CC2)C)c2c(N1)cccc2
• Canonical SMILES: CN1CCC(=C2C(=O)Nc3c2cccc3)CC1
• InChI: InChI=1S/C14H16N2O/c1-16-8-6-10(7-9-16)13-11-4-2-3-5-12(11)15-14(13)17/h2-5H,6-9H2,1H3,(H,15,17)
• InChIKey: UFAGIJQAIDXHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(1-methylpiperidin-4-ylidene)-1H-indol-2-one
• Synonyms: 3-(1-methylpiperidin-4-ylidene)indolin-2-one

Database IDs

• PubChem SID: 162215625
• PubChem CID: 59403073

CALCULATED PROPERTIES

• Acid pKa: 11.334409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4868126
• LogD (pH = 7.4): 1.163015
• Log P: 1.5351912
• Molar Refractivity: 70.4432 cm^3
• Polarizability: 26.15676 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true