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16800-67-2 molecular structure
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1-acetyl-1H-indol-3-yl acetate

ChemBase ID: 131064
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

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

Cite this record

CBID:131064 http://www.chembase.cn/molecule-131064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
16800-67-2
MDL Number
MFCD00022890
PubChem SID
24896148
162225342
PubChem CID
583602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9990779  LogD (pH = 7.4) 0.9990779 
Log P 0.9990779  Molar Refractivity 57.5472 cm3
Polarizability 23.697641 Å3 Polar Surface Area 48.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Light Brown Solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A168010 external link
An indole derivative

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chen, J., et al.: Bioorg. Med. Chem., 8, 2461 (2000)
  • • Onyeibor, O., et al.: J. Med. Chem., 48, 2701 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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