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576-15-8 molecular structure
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1-(1H-indol-1-yl)ethan-1-one

ChemBase ID: 92874
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
n1(ccc2c1cccc2)C(=O)C
Canonical SMILES:
CC(=O)n1ccc2c1cccc2
InChI:
InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
InChIKey:
UUCUQJHYUPXDHN-UHFFFAOYSA-N

Cite this record

CBID:92874 http://www.chembase.cn/molecule-92874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indol-1-yl)ethan-1-one
IUPAC Traditional name
1-(indol-1-yl)ethanone
Synonyms
1-(1H-Indol-1-yl)ethan-1-one
1-Acetyl-1H-indole
NSC 521758
1-Acetylindole
1-乙酰吲哚
CAS Number
576-15-8
EC Number
209-396-1
MDL Number
MFCD00038005
PubChem SID
162079572
24863492
PubChem CID
68470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.99484  H Acceptors
H Donor LogD (pH = 5.5) 1.391817 
LogD (pH = 7.4) 1.391817  Log P 1.391817 
Molar Refractivity 46.4148 cm3 Polarizability 19.31712 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
123-125 °C/8 mmHg(lit.) expand Show data source
123-125°C/8mm expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
113°C expand Show data source
Density
1.387 expand Show data source
1.387 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.607(lit.) expand Show data source
Storage Warning
Irritant/Store under Argon/Keep Cold 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 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 377104 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Antimycobacterial agents1
• Cyclin-dependent kinase (CDK2) inhibitors2Reactant for:
• C3-C3 oxidative cross-coupling reactions3
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 377104.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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