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Also known as: 131707-24-9, Ethyl 6-bromo-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1h-indole-3-carboxylate, Si 5 (pharmaceutical), Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1h-indole-3-carboxylate, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1h-indole-3-carboxylic acid ethyl ester, 1h-indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester
Molecular Formula
C19H18BrNO3S
Molecular Weight
420.3  g/mol
InChI Key
DAFNNZWQTJQQAP-UHFFFAOYSA-N

CAS 131707-24-9
1 2D Structure

CAS 131707-24-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
2.1.2 InChI
InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
2.1.3 InChI Key
DAFNNZWQTJQQAP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 131707-24-9

2. Ethyl 6-bromo-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1h-indole-3-carboxylate

3. Si 5 (pharmaceutical)

4. Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1h-indole-3-carboxylate

5. 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1h-indole-3-carboxylic Acid Ethyl Ester

6. 1h-indole-3-carboxylic Acid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, Ethyl Ester

7. Si 5

8. Si-5

9. Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1h-indole-3-carboxylate

10. 1h-indole-3-carboxylic Acid, 6-bromo-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, Ethyl Ester

11. Chemdiv1_011302

12. Oprea1_682742

13. Schembl4445035

14. Chembl4102199

15. Niosh/nl5998090

16. Hms619b16

17. Dtxsid20157186

18. Act06260

19. Bcp10623

20. Zinc1062448

21. 1-methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole

22. Mfcd00378136

23. Stk024842

24. Akos001740372

25. Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylthiomethyl)indole-3-carboxylate

26. As-11470

27. Cs-0151811

28. Ft-0682976

29. Nl59980900

30. D78049

31. 707e249

32. A888383

33. Sr-01000523199

34. Sr-01000523199-1

35. W-201056

36. 6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylthiomethylindole

37. Ethyl 6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylate

38. 6-bromo-5-hydroxy-1-methyl-2-(phenylthiomethyl)indole-3-carboxylic Acid Ethyl Ester

39. Indole-3-carboxylic Acid, 6-bromo-5-hydroxy-1-methyl-2-(phenylthiomethyl)-, Ethyl Ester

2.3 Create Date
2005-07-10
3 Chemical and Physical Properties
Molecular Weight 420.3 g/mol
Molecular Formula C19H18BrNO3S
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass419.01908 g/mol
Monoisotopic Mass419.01908 g/mol
Topological Polar Surface Area76.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity460
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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