CAS 131707-24-9

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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

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 Formula	C₁₉H₁₈BrNO₃S
Molecular Weight	420.3 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	419.01908 g/mol
Monoisotopic Mass	419.01908 g/mol
Topological Polar Surface Area	76.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	460
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1