Name: (Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate
SKU: 1160294-26-7

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Basic Information

Molecular Structure:
CAS No.:	1160294-26-7
Name:	(Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate
Article Data:	6

Formula:	C₃₁H₃₃N₅O₄
Molecular Weight:	539.634
Synonyms:	2,3-Dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid methyl ester;
Density:	1.284 g/cm³
Boiling Point:	742.199 °C at 760 mmHg
Flash Point:	402.667 °C
PSA:	97.71000
LogP:	3.64980

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Specification

The Vargatef, with the CAS registry number 1160294-26-7, is also known as 2,3-Dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid methyl ester. This chemical's molecular formula is C₃₁H₃₃N₅O₄ and molecular weight is 539.62. What's more, its systematic name is Methyl (3Z)-3-{[(4-{methyl[(4-methyl-1-piperazinyl)acetyl]amino}phenyl)amino](phenyl)methylene}-2-oxo-6-indolinecarboxylate.

Physical properties of Vargatef are: (1)ACD/LogP: 2.381; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 17.88; (7)ACD/KOC (pH 5.5): 5.57; (8)ACD/KOC (pH 7.4): 221.37; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 94.22 Å²; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 154.809 cm³; (15)Molar Volume: 420.149 cm³; (16)Polarizability: 61.371×10^-24cm³; (17)Surface Tension: 57.98 dyne/cm; (18)Density: 1.284 g/cm³; (19)Flash Point: 402.667 °C; (20)Enthalpy of Vaporization: 108.236 kJ/mol; (21)Boiling Point: 742.199 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
(2)Std. InChI: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
(3)Std. InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N