7-ethyl-1H-indole

• ChemBase ID: 89522
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: [nH]1c2c(cccc2cc1)CC
• Canonical SMILES: CCc1cccc2c1[nH]cc2
• InChI: InChI=1S/C10H11N/c1-2-8-4-3-5-9-6-7-11-10(8)9/h3-7,11H,2H2,1H3
• InChIKey: PIIZLMYXLGYWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1H-indole
• IUPAC Traditional name: 7-ethyl-1H-indole
• Synonyms: 7-Ethylindole; 7-Ethylindole; 7-Ethyl-1H-indole; 7-乙基吲哚

Database IDs

• CAS Number: 22867-74-9
• EC Number: 000-000-0
• MDL Number: MFCD00143514
• Beilstein Number: 1238356
• PubChem SID: 24869755; 162076402
• PubChem CID: 2724711

CALCULATED PROPERTIES

• Acid pKa: 16.728086
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0299978
• LogD (pH = 7.4): 3.0299978
• Log P: 3.0299978
• Molar Refractivity: 46.7867 cm^3
• Polarizability: 19.270645 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230°C
• Flash Point: 109 °C; 228.2 °F
• Density: 1.058; 1.058 g/mL at 20 °C(lit.)
• Refractive Index: 1.6030; n20/D 1.603

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H11N

DETAILS

Sigma Aldrich - 46086

Caution
may discolor to deep yellow on storage
Packaging
10 mL in glass bottle
Application

• Reactant for preparation of (indo-3-yl) heterocyclic derivatives as agonists of the CB1 receptor1
• Reactant for preparation of fluorescent 5H-benzo[b]carbazol-6-yl ketones2
• Reactant for preparation of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for preparation of bis(indolyl)alkanehydroxamic acids as histone deacetylase inhibitors4
• Reactant for parallel synthesis of indolylquinones as insulin-like compounds5
• Reactant for preparation of bis(1H-indol-2-yl)methanones as inhibitors of FLT3 and platelet-derived growth factor receptor tyrosine kinase6