1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 60637
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 703-80-0
• EC Number: 211-875-5
• MDL Number: MFCD00005626
• Beilstein Number: 122579
• PubChem SID: 24890476; 24845153; 162026378; 24891491
• PubChem CID: 12802

CALCULATED PROPERTIES

• Acid pKa: 13.403147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6296554
• LogD (pH = 7.4): 1.6296549
• Log P: 1.6296554
• Molar Refractivity: 47.5473 cm^3
• Polarizability: 19.321241 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-192°C; 188-192 °C(lit.); 188-192°C; 189-191 °C
• Partition Coefficient: 2.125

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: OB4520000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%
• Grade: practical grade; purum
• Empirical Formula (Hill Notation): C10H9NO

DETAILS

MP Biomedicals - 05210445

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A16807

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 - A9750

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

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