1H-Indole-5-aceticacid, 7-[(2,2-dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl- (189198-30-9)

The IUPAC name of Pactimibe is 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid. With the CAS registry number 189198-30-9, it is also named as 7-[(2,2-Dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-1H-indole-5-acetic acid. The product's molecular formula is C₂₅H₄₀N₂O₃ and its molecular weight is 416.6. 

The other characteristics of Pactimibe can be summarized as: (1)ACD/LogP: 6.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 98.06; (6)ACD/BCF (pH 7.4): 86.96; (7)ACD/KOC (pH 5.5): 182.72; (8)ACD/KOC (pH 7.4): 162.04; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 11; (12)Polar Surface Area: 49.85 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 123.4 cm³; (15)Molar Volume: 388.8 cm³; (16)Polarizability: 48.92×10^-24cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.071 g/cm³; (19)Flash Point: 319.3 °C; (20)Enthalpy of Vaporization: 94.5 kJ/mol; (21)Boiling Point: 604.4 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)Cc1c(c2c(c(c1C)NC(=O)C(C)(C)C)N(CC2)CCCCCCCC)C
(2)InChI:InChI=1/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
(3)InChIKey:TXIIZHHIOHVWJD-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
(5)Std. InChIKey:TXIIZHHIOHVWJD-UHFFFAOYSA-N