CAS No.170364-57-5,Enzastaurin (LY317615) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	170364-57-5
Name:	Enzastaurin (LY317615)
Article Data:	5

Formula:	C₃₂H₂₉ N₅ O₂
Molecular Weight:	515.615
Synonyms:	3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-[(pyridin-2-yl)methyl]piperidin-4-yl]-1H-indol-3-yl]pyrrole-2,5-dione;LY 317615;
Density:	1.34 g/cm³
Melting Point:	249-261℃
Boiling Point:	767.2 °C at 760 mmHg
Flash Point:	417.8 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	72.16000
LogP:	5.19900

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Specification

The Enzastaurin, with the cas registry number 170364-57-5, has the IUPAC name of 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione.

The physical properties of this chemical are as follows: (1)ACD/LogP: 4.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 3.98; (5)ACD/BCF (pH 5.5): 16.43; (6)ACD/BCF (pH 7.4): 487.12; (7)ACD/KOC (pH 5.5): 73.45; (8)ACD/KOC (pH 7.4): 2177.98; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.37; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 151.67 cm³; (15)Molar Volume: 382.8 cm³; (16)Polarizability: 60.13 ×10^-24 cm³; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 417.8 °C; (20)Enthalpy of Vaporization: 111.71 kJ/mol; (21)Boiling Point: 767.2 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-23 mmHg at 25°C; (23)Exact Mass: 515.232125; (24)MonoIsotopic Mass: 515.232125; (25)Topological Polar Surface Area: 72.2; (26)Heavy Atom Count: 39; (27)Formal Charge: 0; (28)Complexity: 974.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7
(2)InChI: InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
(3)InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N