6-(pyrrolidin-1-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 259201
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)N1CCCC1
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2)N1CCCC1
• InChI: InChI=1S/C12H12N2O2/c15-11-9-4-3-8(14-5-1-2-6-14)7-10(9)13-12(11)16/h3-4,7H,1-2,5-6H2,(H,13,15,16)
• InChIKey: KXNALUYBHWBWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)-1H-indole-2,3-dione
• Synonyms: 6-(pyrrolidin-1-yl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11857984
• PubChem SID: 164315111
• PubChem CID: 39871032

CALCULATED PROPERTIES

• Acid pKa: 8.871977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1148562
• LogD (pH = 7.4): 2.1017022
• Log P: 2.1153848
• Molar Refractivity: 62.4446 cm^3
• Polarizability: 22.315678 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%