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189198-30-9

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Basic Information
CAS No.: 189198-30-9
Name: 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindo l-5-yl]acetic acid
Molecular Structure:
Molecular Structure of 189198-30-9 (2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindo l-5-yl]acetic acid)
Formula: C25H40N2O3
Molecular Weight: 416.604
Synonyms: 7-[(2,2-Dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-1H-indole-5-acetic acid;1H-Indole-5-aceticacid, 7-[(2,2-dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-;
Density: 1.071 g/cm3
Boiling Point: 604.4 °C at 760 mmHg
Flash Point: 319.3 °C
PSA: 69.64000
LogP: 5.77610
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Specification

1. Introduction of Pactimibe
The IUPAC name of Pactimibe is 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid. You can also call it "7-[(2,2-Dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-1H-indole-5-acetic acid".

2. Properties of Pactimibe
Physical properties about Pactimibe are:
(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; (23)XLogP3-AA: 6.3; (24)H-Bond Donor: 2; (25)H-Bond Acceptor: 4; (26)Rotatable Bond Count: 11; (27)Tautomer Count: 2; (28)Exact Mass: 416.303893; (29)MonoIsotopic Mass: 416.303893; (30)Topological Polar Surface Area: 69.6; (31)Heavy Atom Count: 30; (32)Formal Charge: 0; (33)Complexity: 571; (34)Isotope Atom Count: 0; (35)Defined Atom Stereocenter Count: 0; (36)Undefined Atom Stereocenter Count: 0; (37)Defined Bond Stereocenter Count: 0; (38)Undefined Bond Stereocenter Count: 0; (39)Covalently-Bonded Unit Count: 1; (40)Feature 3D Acceptor Count: 3; (41)Feature 3D Donor Count: 1; (42)Feature 3D Anion Count: 1; (43)Feature 3D Cation Count: 1; (44)Feature 3D Hydrophobe Count: 4; (45)Feature 3D Ring Count: 2; (46)Effective Rotor Count: 12.6; (47)Conformer Sampling RMSD: 1.2; (48)CID Conformer Count: 37.

3. Structure Descriptors of Pactimibe
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

4. Uses of Pactimibe
Pactimibe is a novel ACAT inhibitor.