3-(phenylamino)-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 37046
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: c1ccc2c(c1)C(C(=O)N2CC#C)Nc1ccccc1
• Canonical SMILES: C#CCN1c2ccccc2C(C1=O)Nc1ccccc1
• InChI: InChI=1S/C17H14N2O/c1-2-12-19-15-11-7-6-10-14(15)16(17(19)20)18-13-8-4-3-5-9-13/h1,3-11,16,18H,12H2
• InChIKey: SHGGSJLRVGBCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(phenylamino)-1-(prop-2-yn-1-yl)-3H-indol-2-one
• Synonyms: 3-Anilino-1-prop-2-yn-1-yl-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD12028078
• PubChem SID: 161000353
• PubChem CID: 25220444

CALCULATED PROPERTIES

• Acid pKa: 13.480177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4136252
• LogD (pH = 7.4): 2.4136412
• Log P: 2.413642
• Molar Refractivity: 79.6097 cm^3
• Polarizability: 29.643225 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false