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Substance Name: 1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-2-methyl-1-(2-methylphenyl)-, 2-(diethylamino)ethyl ester, dicitrate
RN: 68360-95-2
InChIKey: MYTFFQYNMBERPG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H43-N3-O5.2C6-H8-O7

Molecular Weight

  • 921.941
 
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Names and Synonyms

Synonym

  • 1-o-Tolyl-2-methyl-3-carboxyindolyl-5-hydroxyacetic acid bis-diethylaminoethyl ester dicitrate

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 68360-95-2

System Generated Number

  • 0068360952

Molecular Formulas

Molecular Formula

  • C31-H43-N3-O5.2C6-H8-O7

Molecular Formula Fragments

  • C31-H43-N3-O5
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C31H43N3O5.2C6H8O7/c1-7-32(8-2)17-19-37-29(35)22-39-25-15-16-28-26(21-25)30(31(36)38-20-18-33(9-3)10-4)24(6)34(28)27-14-12-11-13-23(27)5;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h11-16,21H,7-10,17-20,22H2,1-6H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

MYTFFQYNMBERPG-UHFFFAOYSA-N

Smiles

c12c(n(c3c(cccc3)C)c(c1C(OCC[NH+](CC)CC)=O)C)ccc(c2)OCC(OCC[NH+](CC)CC)=O.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 55mg/kg (55mg/kg)   Pharmaceutical Chemistry Journal Vol. 12, Pg. 1156, 1978.