Ethanone,1-[3-(acetyloxy)-1H-indol-1-yl]- (16800-67-2)

The IUPAC name of Ethanone,1-[3-(acetyloxy)-1H-indol-1-yl]- is (1-acetylindol-3-yl) acetate. With the CAS registry number 16800-67-2, it is also named as 1H-Indol-3-ol, 1-acetyl-, acetate (ester). The product's categories are API intermediates; Indole Derivatives; Intermediates. Besides, it is light brown solid, which should be stored at -20°C. In addition, its molecular formula is C₁₂H₁₁NO₃ and molecular weight is 217.22.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.41; (6)ACD/BCF (pH 7.4): 8.41; (7)ACD/KOC (pH 5.5): 159.76; (8)ACD/KOC (pH 7.4): 159.76; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.3 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 59.42 cm³; (15)Molar Volume: 178.8 cm³; (16)Polarizability: 23.55×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 162.6 °C; (20)Enthalpy of Vaporization: 58.94 kJ/mol; (21)Boiling Point: 345.3 °C at 760 mmHg; (22)Vapour Pressure: 6.21E-05 mmHg at 25 °C.

Preparation of Ethanone,1-[3-(acetyloxy)-1H-indol-1-yl]-: this chemical can be prepared by 1-Acetyl-indol-3-ol and Acetic acid anhydride.



This reaction needs Potassium carbonate at temperature of 120 °C. The reaction time is 30 min. The yield is 80 %.

Uses of Ethanone,1-[3-(acetyloxy)-1H-indol-1-yl]-: This chemical is a useful synthetic intermediate and indole derivative. Moreover, it can react with 2-Amino-3-formyl-benzoic acid methyl ester to get 10H-Indolo[3,2-b]quinoline-4-carboxylic acid.



This reaction needs NaOH and Ethanol by heating for 1 hour. The yield is 88 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Oc2c1ccccc1n(c2)C(=O)C)C
(2)InChI:InChI=1/C12H11NO3/c1-8(14)13-7-12(16-9(2)15)10-5-3-4-6-11(10)13/h3-7H,1-2H3
(3)InChIKey:DNVFBLDIZKYQPL-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C12H11NO3/c1-8(14)13-7-12(16-9(2)15)10-5-3-4-6-11(10)13/h3-7H,1-2H3
(5)Std. InChIKey:DNVFBLDIZKYQPL-UHFFFAOYSA-N