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    CAS 131707-24-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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