1-acetyl-1H-indol-3-yl acetate

• ChemBase ID: 131064
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: CC(=O)n1cc(c2c1cccc2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H11NO3/c1-8(14)13-7-12(16-9(2)15)10-5-3-4-6-11(10)13/h3-7H,1-2H3
• InChIKey: DNVFBLDIZKYQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-acetylindol-3-yl acetate
• Synonyms: Indoxyl 1,3-diacetate; 1-[3-(Acetyloxy)-1H-indol-1-yl]ethanone; 1,3-Diacetylindoxyl, Indoxyl-1,3-diacetate; 1-Acetylindol-3-yl Acetate; N-Acetyl-3-acetoxyindole; 1-乙酰基-1H-吲哚-3-基乙酸酯; N,O-1,3-二乙酰基吲哚

Database IDs

• CAS Number: 16800-67-2
• MDL Number: MFCD00022890
• PubChem SID: 24896148; 162225342
• PubChem CID: 583602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9990779
• LogD (pH = 7.4): 0.9990779
• Log P: 0.9990779
• Molar Refractivity: 57.5472 cm^3
• Polarizability: 23.697641 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brown Solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Toronto Research Chemicals - A168010

An indole derivative

REFERENCES

• Chen, J., et al.: Bioorg. Med. Chem., 8, 2461 (2000)
• Onyeibor, O., et al.: J. Med. Chem., 48, 2701 (2000)