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17537-64-3 molecular structure
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1-(3-acetyl-1H-indol-1-yl)ethan-1-one

ChemBase ID: 40259
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)C(=O)C)C(=O)C
Canonical SMILES:
CC(=O)c1cn(c2c1cccc2)C(=O)C
InChI:
InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3
InChIKey:
STUZJORZRZCLRI-UHFFFAOYSA-N

Cite this record

CBID:40259 http://www.chembase.cn/molecule-40259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-acetyl-1H-indol-1-yl)ethan-1-one
1-(1-acetyl-1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
1-(3-acetylindol-1-yl)ethanone
1-(1-acetylindol-3-yl)ethanone
Synonyms
1-(1-Acetyl-1H-indol-3-yl)-1-ethanone
1-(1-Acetyl-1H-indol-3-yl)ethan-1-one
1,3-Diacetyl-1H-indole
1,3-Diacetylindole
1,3-二乙酰基吲哚
CAS Number
17537-64-3
EC Number
241-532-5
MDL Number
MFCD00039692
Beilstein Number
159285
PubChem SID
162045022
PubChem CID
87151

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.451342  H Acceptors
H Donor LogD (pH = 5.5) 0.94946444 
LogD (pH = 7.4) 0.94946444  Log P 0.94946444 
Molar Refractivity 56.8176 cm3 Polarizability 23.022116 Å3
Polar Surface Area 39.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-147°C expand Show data source
153 - 156 °C expand Show data source
153-156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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