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Substance Name: 1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-1,2-dimethyl-, 2-(diethylamino)ethyl ester, dicitrate, hemihydrate
RN: 68360-93-0
InChIKey: KZLYEDSQPLUVCZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H39-N3-O5.2C6-H8-O7.1/2H2-O

Molecular Weight

  • 845.844
 
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Names and Synonyms

Synonym

  • 1,2-Dimethyl-3-carboxyindolyl-5-hydroxyacetic acid bis-diethylaminoethyl ester dicitrate

Systematic Name

  • 1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-1,2-dimethyl-, 2-(diethylamino)ethyl ester, dicitrate, hemihydrate

Registry Numbers

CAS Registry Number

  • 68360-93-0

System Generated Number

  • 0068360930

Molecular Formulas

Molecular Formula

  • C25-H39-N3-O5.2C6-H8-O7.1/2H2-O

Molecular Formula Fragments

  • C25-H39-N3-O5
  • C6-H8-O7
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C25H39N3O5.2C6H8O7/c1-7-27(8-2)13-15-31-23(29)18-33-20-11-12-22-21(17-20)24(19(5)26(22)6)25(30)32-16-14-28(9-3)10-4;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h11-12,17H,7-10,13-16,18H2,1-6H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

KZLYEDSQPLUVCZ-UHFFFAOYSA-N

Smiles

c12c(n(c(c1C(=O)OCC[NH+](CC)CC)C)C)ccc(OCC(OCC[NH+](CC)CC)=O)c2.C([C@@](CC(=O)[O-])(C(O)=O)O)C(O)=O.C([C@@](CC(=O)[O-])(C(O)=O)O)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 91mg/kg (91mg/kg)   Pharmaceutical Chemistry Journal Vol. 12, Pg. 1156, 1978.