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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

    API Reference Price

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    26-Feb-2021
    07-May-2024
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