Product Name

GSK 2118436 Specification

The 5-[2-[4-[2-(Dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime, with the CAS number 405554-55-4, is also called 1H-inden-1-one, 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(4-pyridinyl)-1H-imidazol-5-yl]-2,3-dihydro-, oxime, (1E)-. The systematic name is 2-(4-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl}phenoxy)-N,N-dimethylethanamine. Its molecular formula is C27H27N5O2.

The properties of the chemical are: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 5.15; (6)ACD/BCF (pH 7.4): 196.19; (7)ACD/KOC (pH 5.5): 17.26; (8)ACD/KOC (pH 7.4): 656.97; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 86.63 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 132.28 cm3; (15)Molar Volume: 355.8 cm3; (16)Polarizability: 52.44×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Enthalpy of Vaporization: 106.37 kJ/mol; (19)Vapour Pressure: 4.69×10-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)CCOc1ccc(cc1)c2nc(c(n2)c3ccc4C(=N\O)\CCc4c3)c5ccncc5
(2)InChI: InChI=1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24+
(3)InChIKey: MLSAQOINCGAULQ-QFMPWRQOBS

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