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1364488-67-4 structure

YH239-EE

Iupac Name:ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CAS No.:1364488-67-4
Molecular Weight:504.408
Molecular Formula:C25H27Cl2N3O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

1364488-67-4 2813AH AK473929 AKOS027422686 AOB2252 BC600490 BCP09904 bdbm192165 BS-15265 c25h27cl2n3o4 CCG-269722 CHEMBL3954726 CS-3274 DA-45650 DA-46880 Ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2- ethyl 3-(2-(tert-butylamino)-1-(n-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1h-indole-2-carboxylate ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1h-indole-2-carboxylate Ethyl 3-[2-(tert-Butylamino)-1-[N-(4-chlorobenzyl)formamido]-2-oxoet Ethyl 3-[2-(tert-butylamino)-1-[N-(4-chlorobenzyl)formamido]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate EX-A2186 FT-0752943 HMS3653B09 HY-12287 KB-276127 MOLPORT-035-395-898 s7489 SCHEMBL462548 SW219674-1 us9187441, 8l YH 239-EE YH 239-EEYH 239 EE yh239 ee YH239EE YH239-EE YH239-EE 6-Chloro-3-[1-[[(4-chlorophenyl)methyl]formylamino]-2-[(1,1-dimethylethyl)amino]-2-oxoethyl]-1H-indole-2-carboxylic acid Ethyl Ester YH239-EE ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

1.2 Inchi
InChI=1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)
1.3 InChkey
OTUBDDRFPQLPKD-UHFFFAOYSA-N
1.4 Canonical Smiles
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:504.408g/mol
  • Molecular Formula:C25H27Cl2N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:503.138
  • Monoisotopic Mass:503.138
  • Complexity:723
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.5A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQAAAADKrhniYyyPPJlACo AyXy3ASCgCAnByAImSG4btgKZvLB97mXMQhk1gHY6Qe83+OehAAAAAICAAAIAAAABAQAAAAAAAAA AA==