Product Name

3-(1-Cyano-1-methylethyl)-1H-indole-1-carboxylic acid tert-butyl ester Specification

The CAS register number of 3-(1-Cyano-1-methylethyl)-1H-indole-1-carboxylic acid tert-butyl ester is 380626-46-0. It also can be called as 1H-Indole-1-carboxylic acid, 3-(1-cyano-1-methylethyl)-, 1,1-dimethylethyl ester and the IUPAC name about this chemical is tert-butyl 3-(2-cyanopropan-2-yl)indole-1-carboxylate.

Physical properties about 3-(1-Cyano-1-methylethyl)-1H-indole-1-carboxylic acid tert-butyl ester are: (1)ACD/LogP: 3.79; (2)ACD/LogD (pH 5.5): 3.79; (3)ACD/LogD (pH 7.4): 3.79; (4)#H bond acceptors: 4; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.02Å2; (7)Index of Refraction: 1.542; (8)Molar Refractivity: 84.04 cm3; (9)Molar Volume: 266.9 cm3; (10)Polarizability: 33.31x10-24cm3; (11)Surface Tension: 37.2 dyne/cm; (12)Enthalpy of Vaporization: 67.62 kJ/mol; (13)Boiling Point: 422.1 °C at 760 mmHg; (14)Vapour Pressure: 2.47E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)C(C)(C)C#N
(2)InChI: InChI=1/C17H20N2O2/c1-16(2,3)21-15(20)19-10-13(17(4,5)11-18)12-8-6-7-9-14(12)19/h6-10H,1-5H3
(3)InChIKey: JPUIQGPPVFDFJU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C17H20N2O2/c1-16(2,3)21-15(20)19-10-13(17(4,5)11-18)12-8-6-7-9-14(12)19/h6-10H,1-5H3
(5)Std. InChIKey: JPUIQGPPVFDFJU-UHFFFAOYSA-N

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