Ethanone,1-(1H-indol-3-yl)- (703-80-0)

The IUPAC name of Indol-3-yl methyl ketone is 1-(1H-indol-3-yl)ethanone. With the CAS registry number 703-80-0, it is also named as 3-Acetylindole. The product's categories are acetylgroup; indoles and derivatives; pyrroles & indoles; indole; heterocyclic compounds; simple indoles. It is yellow to light brown powder soluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.62; (6)ACD/BCF (pH 7.4): 21.62; (7)ACD/KOC (pH 5.5): 314.16; (8)ACD/KOC (pH 7.4): 314.16; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 48.55 cm³; (14)Molar Volume: 133.4 cm³; (15)Polarizability: 19.24×10^-24 cm³; (16)Surface Tension: 50.6 dyne/cm; (17)Enthalpy of Vaporization: 57.68 kJ/mol; (18)Vapour Pressure: 0.000132 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 159.068414; (22)MonoIsotopic Mass: 159.068414; (23)Topological Polar Surface Area: 32.9; (24)Heavy Atom Count: 12; (25)Complexity: 190.

Preparation of Indol-3-yl methyl ketone: It can be obtained by indole and acetic acid anhydrid. This reaction needs reagent InCl3 at temperature of 20 °C. The reaction time is 20min. The yield is 60%.

Uses of Indol-3-yl methyl ketone: It reacts with sulfuric acid diethyl ester to get 1-(1-ethyl-indol-3-yl)-ethanone. This reaction needs reagent NaOH and solvent H₂O at temperature of 80 - 85°C. The reaction time is 5 hours. The yield is 95%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c2c1ccccc1nc2)C
2. InChI:InChI=1/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
3. InChIKey:VUIMBZIZZFSQEE-UHFFFAOYAP

The following are the toxicity data which has been tested.