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    CAS 110543-98-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 110543-98-1, Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate, Ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate, Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1h-indole-3-carboxylate, Mfcd00407019, 1h-indole-3-carboxylic acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, ethyl ester
    Molecular Formula
    C15H15Br2NO4
    Molecular Weight
    433.09  g/mol
    InChI Key
    MESMQGKAVXOGHJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate
    2.1.2 InChI
    InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3
    2.1.3 InChI Key
    MESMQGKAVXOGHJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CBr
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 110543-98-1

    2. Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate

    3. Ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate

    4. Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1h-indole-3-carboxylate

    5. Mfcd00407019

    6. 1h-indole-3-carboxylic Acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, Ethyl Ester

    7. Bromindole

    8. C15h15br2no4

    9. Arbidol Impurity 7

    10. Chemdiv1_011736

    11. Schembl9585968

    12. Hms620f10

    13. Dtxsid30149294

    14. Zinc847306

    15. Act06259

    16. Bbl003315

    17. Ethyl5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-.

    18. Stk281838

    19. Akos000271428

    20. Ds-14198

    21. Sy016502

    22. Db-060007

    23. Cs-0438660

    24. Eu-0052337

    25. Ft-0688151

    26. 543e981

    27. A894882

    28. Sr-01000321348

    29. Sr-01000321348-1

    30. N-ethyl-n-((5-methyl-7-nitro-1h-indol-3-yl)methyl)ethanamine

    31. Ethyl 5-acetoxy-6-bromo-2-bromomethyl-1-methyl-1 H -indole-3-carboxylate

    32. Ethyl1-methyl-2-bromomethyl-5-acetoxy-6-bromo-1h-indole-3-carboxylate

    33. 5-acetoxy-6-bromo-2-bromomethyl-1-methyl-1h-indole-3-carboxylic Acid, Ethyl Ester

    2.3 Create Date
    2005-07-10
    3 Chemical and Physical Properties
    Molecular Weight 433.09 g/mol
    Molecular Formula C15H15Br2NO4
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass432.93473 g/mol
    Monoisotopic Mass430.93678 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity434
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1