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703-80-0 molecular structure
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1-(1H-indol-3-yl)ethan-1-one

ChemBase ID: 60637
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C(=O)C
Canonical SMILES:
CC(=O)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
InChIKey:
VUIMBZIZZFSQEE-UHFFFAOYSA-N

Cite this record

CBID:60637 http://www.chembase.cn/molecule-60637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
3-acetyl indole
Synonyms
3-ACETYLINDOLE
NSC 47180
NSC 58084
3-Indolyl methyl ketone
3-Acetylindole
1-(1H-Indol-3-yl)ethan-1-one
3-Acetyl-1H-indole
1-(1H-Indol-3-yl)ethanone
1-(1H-Indol-3-yl)-ethanone
3-乙酰基吲哚
3-吲哚基甲基甲酮
3-乙酰吲哚
CAS Number
703-80-0
EC Number
211-875-5
MDL Number
MFCD00005626
Beilstein Number
122579
PubChem SID
162026378
24891491
24890476
24845153
PubChem CID
12802

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.403147  H Acceptors
H Donor LogD (pH = 5.5) 1.6296554 
LogD (pH = 7.4) 1.6296549  Log P 1.6296554 
Molar Refractivity 47.5473 cm3 Polarizability 19.321241 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-192°C expand Show data source
188-192 °C(lit.) expand Show data source
188-192°C expand Show data source
189-191 °C expand Show data source
Partition Coefficient
2.125 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
OB4520000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
practical grade expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H9NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210445 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A9750 external link
Application
Reactant for preparation of:
• Indole derivatives as antitumor agents1
• Endothelin-1 antagonists2
• Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities
• Inhibitors of hepatitis C NS3/4A serine protease3
• Antibacterial agens against MDR Staphylococcus aureus strains4
• Antimalarial agents5
• Anti-bovine viral diarrhea virus (BVDV) agents6
• HIV-1 integrase inhibitors7
• Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release8
Sigma Aldrich - A16807 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Indole derivatives as antitumor agents1
• Endothelin-1 antagonists2
• Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities
• Inhibitors of hepatitis C NS3/4A serine protease3
• Antibacterial agens against MDR Staphylococcus aureus strains4
• Antimalarial agents5
• Anti-bovine viral diarrhea virus (BVDV) agents6
• HIV-1 integrase inhibitors7
• Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release8
Sigma Aldrich - 01220 external link
Application
Reactant for preparation of:
• Indole derivatives as antitumor agents1
• Endothelin-1 antagonists2
• Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities
• Inhibitors of hepatitis C NS3/4A serine protease3
• Antibacterial agens against MDR Staphylococcus aureus strains4
• Antimalarial agents5
• Anti-bovine viral diarrhea virus (BVDV) agents6
• HIV-1 integrase inhibitors7
• Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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