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    Chemistry

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    Also known as: 273211-28-2, 4139x692fa, 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, hydrobromide, hydrate (1:1:1), 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, monohydrobromide, monohydrate, 5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-1h-indole;hydrate;hydrobromide, Unii-4139x692fa
    Molecular Formula
    C22H29BrN2O3S
    Molecular Weight
    481.4  g/mol
    InChI Key
    BORDVONYOHPTGR-JQDLGSOUSA-N
    FDA UNII
    4139X692FA
    Eletriptan Hydrobromide Monohydrate
    1 2D Structure

    Eletriptan Hydrobromide Monohydrate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;hydrate;hydrobromide
    2.1.2 InChI
    InChI=1S/C22H26N2O2S.BrH.H2O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H;1H2/t19-;;/m1../s1
    2.1.3 InChI Key
    BORDVONYOHPTGR-JQDLGSOUSA-N
    2.1.4 Canonical SMILES
    CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.O.Br
    2.1.5 Isomeric SMILES
    CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.O.Br
    2.2 Other Identifiers
    2.2.1 UNII
    4139X692FA
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 273211-28-2

    2. 4139x692fa

    3. 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, Hydrobromide, Hydrate (1:1:1)

    4. 1h-indole, 3-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-, Monohydrobromide, Monohydrate

    5. 5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-1h-indole;hydrate;hydrobromide

    6. Unii-4139x692fa

    7. Schembl2146547

    8. D11617

    9. Q27258380

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 481.4 g/mol
    Molecular Formula C22H29BrN2O3S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass480.10823 g/mol
    Monoisotopic Mass480.10823 g/mol
    Topological Polar Surface Area62.6 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity582
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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    08-Oct-2021
    07-May-2024
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