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

• ChemBase ID: 187738
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C\1(=C\2/NCCC2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/1\CCCN1)cccc2
• InChI: InChI=1S/C12H12N2O/c15-12-11(10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,13H,3,6-7H2,(H,14,15)/b11-10-
• InChIKey: ALEYOAGBQWICBH-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243648
• PubChem CID: 5337928

CALCULATED PROPERTIES

• Acid pKa: 11.15115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.94299275
• LogD (pH = 7.4): 0.9877314
• Log P: 0.9884071
• Molar Refractivity: 60.9841 cm^3
• Polarizability: 22.073105 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds