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Substance Name: 1H-Indole-3-propanoic acid, alpha-(5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-3-thiazolidinyl)-, monosodium salt, (+-)-
RN: 101038-01-1
InChIKey: UKZRRBHCHZTKDN-PNAHYYPNSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H23-Cl2-N3-O3-S2.Na

Molecular Weight

  • 570.4948
 
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Names and Synonyms

  • 1H-Indole-3-propanoic acid, alpha-(5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-3-thiazolidinyl)-, monosodium salt, (+-)-

Registry Numbers

CAS Registry Number

  • 101038-01-1

System Generated Number

  • 0101038011

Molecular Formulas

Molecular Formula

  • C25-H23-Cl2-N3-O3-S2.Na

Molecular Formula Fragments

  • C25-H23-Cl2-N3-O3-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C25H23Cl2N3O3S2.Na/c26-9-11-29(12-10-27)18-7-5-16(6-8-18)13-22-23(31)30(25(34)35-22)21(24(32)33)14-17-15-28-20-4-2-1-3-19(17)20;/h1-8,13,15,21,28H,9-12,14H2,(H,32,33);/q;+1/p-1/b22-13+;

InChIKey

UKZRRBHCHZTKDN-PNAHYYPNSA-M

Smiles

c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])N3C(=O)/C(=C\c4ccc(cc4)N(CCCl)CCCl)/SC3=S.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 544, 1985.