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Substance Name: 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 3-(4-(3-((4-(benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl)oxy)propyl)-1-piperazinyl)propyl ester, (+-)-, (Z)-2-butenedioate (1:2)
RN: 59209-49-3
InChIKey: TZRSQEJGUQCCPV-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C47-H60-Cl-N5-O8.2C4-H4-O4

Molecular Weight

  • 1090.6142
 
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Names and Synonyms

  • 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 3-(4-(3-((4-(benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl)oxy)propyl)-1-piperazinyl)propyl ester, (+-)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 59209-49-3

System Generated Number

  • 0059209493

Molecular Formulas

Molecular Formula

  • C47-H60-Cl-N5-O8.2C4-H4-O4

Molecular Formula Fragments

  • C4-H4-O4
  • C47-H60-Cl-N5-O8
  • COMPONENT

Structure Descriptors

InChI

1S/C47H60ClN5O8.2C4H4O4/c1-5-22-52(23-6-2)47(58)41(49-45(56)35-12-8-7-9-13-35)19-21-43(54)60-30-10-24-50-26-28-51(29-27-50)25-11-31-61-44(55)33-39-34(3)53(42-20-18-38(59-4)32-40(39)42)46(57)36-14-16-37(48)17-15-36;2*5-3(6)1-2-4(7)8/h7-9,12-18,20,32,41H,5-6,10-11,19,21-31,33H2,1-4H3,(H,49,56);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

TZRSQEJGUQCCPV-LVEZLNDCSA-N

Smiles

CCCN(C(=O)C(NC(=O)c1ccccc1)CCC(=O)OCCCN2CCN(CC2)CCCOC(=O)Cc3c4c(n(c3C)C(=O)c5ccc(cc5)Cl)ccc(c4)OC)CCC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 420mg/kg (420mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 14, Pg. 447, 1979.