2-(5-chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 267150
• Molecular Formular: C13H9ClN2O3
• Molecular Mass: 276.67516
• Monoisotopic Mass: 276.03016984
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Cl)CC(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)CN1c2ccc(cc2C(=O)C1=O)Cl
• InChI: InChI=1S/C13H9ClN2O3/c1-2-5-15-11(17)7-16-10-4-3-8(14)6-9(10)12(18)13(16)19/h1,3-4,6H,5,7H2,(H,15,17)
• InChIKey: LDBJZDVCSHAGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: 2-(5-chloro-2,3-dioxoindol-1-yl)-N-(prop-2-yn-1-yl)acetamide
• Synonyms: 2-(5-chloro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(prop-2-yn-1-yl)acetamide

Database IDs

• MDL Number: MFCD12448422
• PubChem SID: 164323060
• PubChem CID: 28492663

CALCULATED PROPERTIES

• Acid pKa: 11.416838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54245365
• LogD (pH = 7.4): 0.5424171
• Log P: 0.5424541
• Molar Refractivity: 68.7794 cm^3
• Polarizability: 25.816908 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%