3,6,6-TRIMETHYL-4-OXO-4,5,6,7-TETRAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

The 1H-Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-, ethyl ester, with CAS registry number 37711-24-3, has the systematic name of ethyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate. Besides this, it is also called 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indole-2-carboxylic acid ethyl ester. And the chemical formula of this chemical is C₁₄H₁₉NO₃.

Physical properties of 1H-Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-, ethyl ester: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 329.84; (6)ACD/BCF (pH 7.4): 329.84; (7)ACD/KOC (pH 5.5): 2209.08; (8)ACD/KOC (pH 7.4): 2209.08; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.3 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 68.15 cm³; (15)Molar Volume: 220.1 cm³; (16)Polarizability: 27.01×10^-24cm³; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.132 g/cm³; (19)Flash Point: 209.4 °C; (20)Enthalpy of Vaporization: 67.68 kJ/mol; (21)Boiling Point: 422.6 °C at 760 mmHg; (22)Vapour Pressure: 2.39E-07 mmHg at 25°C.

Uses of 1H-Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-, ethyl ester: it can be used to produce 3,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid ethyl ester. This reaction will need reagent B₂H₆ and solvent tetrahydrofuran. The reaction time is 2 hour(s). The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(nc(c1C)C(=O)OCC)CC(C2)(C)C
(2)InChI: InChI=1/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
(3)InChIKey: NSZWVSKVSFAGFP-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
(5)Std. InChIKey: NSZWVSKVSFAGFP-UHFFFAOYSA-N