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359017-79-1

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Basic Information
CAS No.: 359017-79-1
Name: Unii-kx7K68Z2uh
Molecular Structure:
Molecular Structure of 359017-79-1 (Unii-kx7K68Z2uh)
Formula: C32H30ClN5O2
Molecular Weight: 552.075
Synonyms: 1H-Pyrrole-2,5-dione,3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-,monohydrochloride (9CI);Enzastaurin hydrochloride;3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione hydrochloride;3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione hydrochloride (1:1);
Boiling Point: 767.2 °C at 760 mmHg
Flash Point: 417.8 °C
PSA: 72.16000
LogP: 6.00100
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Specification

The 1H-Pyrrole-2,5-dione,3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-,hydrochloride (1:1), with the CAS registry number 359017-79-1, has the systematic name of 3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione hydrochloride (1:1). And the molecular formula of the chemical is C32H30ClN5O2.

The characteristics of 1H-Pyrrole-2,5-dione,3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-,hydrochloride (1:1) are as followings: (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): 487.13; (7)ACD/KOC (pH 5.5): 73.45; (8)ACD/KOC (pH 7.4): 2178.01; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.37 Å2; (13)Flash Point: 417.8 °C; (14)Enthalpy of Vaporization: 111.71 kJ/mol; (15)Boiling Point: 767.2 °C at 760 mmHg; (16)Vapour Pressure: 1.87E-23 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O=C3C(\c2c1ccccc1n(c2)C)=C(/C(=O)N3)c5c4ccccc4n(c5)C7CCN(Cc6ncccc6)CC7
(2)InChI: InChI=1/C32H29N5O2.ClH/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);1H
(3)InChIKey: UUADYKVKJIMIPA-UHFFFAOYAP