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    CAS 80828-13-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 82717-40-6, 80828-13-3, Octahydro-indole-2-carboxylic acid, L-octahydroindole-2-carboxylic acid, 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid, Octahydroindole-2-carboxylic acid
    Molecular Formula
    C9H15NO2
    Molecular Weight
    169.22  g/mol
    InChI Key
    CQYBNXGHMBNGCG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)
    2.1.3 InChI Key
    CQYBNXGHMBNGCG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCC2C(C1)CC(N2)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Octahydroindole-2-carboxylic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 82717-40-6

    2. 80828-13-3

    3. Octahydro-indole-2-carboxylic Acid

    4. L-octahydroindole-2-carboxylic Acid

    5. 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

    6. Octahydroindole-2-carboxylic Acid

    7. 1h-indole-2-carboxylicacid,octahydro-(9ci)

    8. (2r,3ar,7ar)-rel-octahydroindole-2-carboxylic Acid

    9. (2r)-octahydro-indole-2-carboxylic Acid

    10. 108507-42-2

    11. 1h-indole-2-carboxylic Acid, Octahydro-, (2r,3ar,7ar)-rel-

    12. D-octahydroindole-2-carboxylic Acid

    13. Mfcd07782125

    14. 4-acetlimidazole

    15. Schembl44497

    16. 2-perhydroindolecarboxylic Acid

    17. Cs-waa0106

    18. (2r,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

    19. Perhydroindole-2-carboxylic Acid

    20. L-octahydroindole-2-carboxylicacid

    21. Amy31591

    22. Mfcd00171406

    23. Stl301689

    24. Akos000121044

    25. Akos016042479

    26. Ab42766

    27. Ac-1242

    28. Ccg-353297

    29. Ds-0910

    30. Fs-3070

    31. Sb33687

    32. Sb38898

    33. Sb45003

    34. Sb45074

    35. Sb45365

    36. Sb45705

    37. Sb47770

    38. Sy021277

    39. Db-017948

    40. Db-056464

    41. A9970

    42. Cs-0035056

    43. Ft-0602575

    44. Ft-0641788

    45. Ft-0647480

    46. Octahydro-1h-indole-2-carboxylic Acid Hcl

    47. En300-54024

    48. A839984

    49. A856010

    50. A864362

    51. Rel-(2s, 3ar,7ar)-octahydro-indole-2-carboxylic Acid

    52. Z234893909

    53. 1-piperazinecarboxylicacid, 3-oxo-, 1,1-dimethylethyl Ester

    54. H-oic-oh;(2s,3as,7as)-1-octahydro-1h-indole-2-carboxylic Acid

    2.3 Create Date
    2005-09-06
    3 Chemical and Physical Properties
    Molecular Weight 169.22 g/mol
    Molecular Formula C9H15NO2
    XLogP3-1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass169.110278721 g/mol
    Monoisotopic Mass169.110278721 g/mol
    Topological Polar Surface Area49.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity193
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1