2-(4-aminophenyl)-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 266861
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)Cc2ccc(N)cc2)c2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(cc1)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H16N2O/c17-14-7-5-12(6-8-14)11-16(19)18-10-9-13-3-1-2-4-15(13)18/h1-8H,9-11,17H2
• InChIKey: IGTFWJOHKLVUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)ethanone
• Synonyms: 2-(4-aminophenyl)-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09736144
• PubChem SID: 164322771
• PubChem CID: 16789379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0972588
• LogD (pH = 7.4): 2.1200264
• Log P: 2.1203246
• Molar Refractivity: 76.7688 cm^3
• Polarizability: 28.902771 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%