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16800-68-3 molecular structure
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1-(3-hydroxy-1H-indol-1-yl)ethan-1-one

ChemBase ID: 159312
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cn2C(=O)C)O
Canonical SMILES:
Oc1cn(c2c1cccc2)C(=O)C
InChI:
InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
InChIKey:
NNJXIAOPPYUVAX-UHFFFAOYSA-N

Cite this record

CBID:159312 http://www.chembase.cn/molecule-159312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxy-1H-indol-1-yl)ethan-1-one
IUPAC Traditional name
acetylindoxyl
Synonyms
N-Acetyl-3-indolol
1-(3-Hydroxyindol-1-yl)ethanone
N-Acetyl-3-hydroxyindole
CAS Number
16800-68-3
33025-60-4
PubChem SID
162253447
PubChem CID
439701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 439701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.090309  H Acceptors
H Donor LogD (pH = 5.5) 1.0871587 
LogD (pH = 7.4) 1.0092955  Log P 1.0882516 
Molar Refractivity 48.3957 cm3 Polarizability 19.88224 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
134-136°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A178950 external link
A useful synthetic intermediate. Auxin like molecule, used in the preparation of peptidomimetics.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jochmans, D., et al.: J. Virol., 80, 12283 (2006)
  • • Zhang, W., et al.: Bioorg. Med. Chem., 17, 2077 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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