1-(2,3-dihydro-1H-indol-5-yl)ethan-1-one

• ChemBase ID: 18318
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(cc2c(NCC2)cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C10H11NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-3,6,11H,4-5H2,1H3
• InChIKey: GYMZRGMAWRJZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indol-5-yl)ethanone
• Synonyms: 1-(2,3-Dihydro-1H-indol-5-yl)-ethanone; 1-(2,3-dihydro-1H-indol-5-yl)ethanone; 1-(indolin-5-yl)ethanone

Database IDs

• CAS Number: 16078-34-5
• MDL Number: MFCD00090836
• PubChem SID: 160981625
• PubChem CID: 253117

CALCULATED PROPERTIES

• Acid pKa: 16.590086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0397187
• LogD (pH = 7.4): 1.0435114
• Log P: 1.0435599
• Molar Refractivity: 49.9642 cm^3
• Polarizability: 18.075972 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false