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    PharmaCompass

    Chemistry

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    Also known as: 1-ethyl-2-methylindole, 40876-94-6, 1h-indole, 1-ethyl-2-methyl-, Einecs 255-121-3, N-ethyl-2-methylindole, 1-ethyl-2-methyl-indole
    Molecular Formula
    C11H13N
    Molecular Weight
    159.23  g/mol
    InChI Key
    XMOWAIVXKJWQBJ-UHFFFAOYSA-N
    CAS 40876-94-6
    1 2D Structure

    CAS 40876-94-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-ethyl-2-methylindole
    2.1.2 InChI
    InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
    2.1.3 InChI Key
    XMOWAIVXKJWQBJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCN1C(=CC2=CC=CC=C21)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1-ethyl-2-methylindole

    2. 40876-94-6

    3. 1h-indole, 1-ethyl-2-methyl-

    4. Einecs 255-121-3

    5. N-ethyl-2-methylindole

    6. 1-ethyl-2-methyl-indole

    7. Schembl668767

    8. 1-ethyl-2-methylindole, 97%

    9. Dtxsid7068261

    10. Zinc2382623

    11. Mfcd01632168

    12. Stk319342

    13. Akos003407041

    14. Ds-18283

    15. Db-019164

    16. E1376

    17. Ft-0659500

    18. D84345

    19. 876e946

    20. A825328

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 159.23 g/mol
    Molecular Formula C11H13N
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count1
    Exact Mass159.104799419 g/mol
    Monoisotopic Mass159.104799419 g/mol
    Topological Polar Surface Area4.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity155
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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