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    145438-94-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 145438-94-4, (2s,3ar,7as)-octahydroindole-2-carboxylic acid, 87679-58-1, (2s,3ar,7as)-octahydro-indole-2-carboxylic acid, (2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid, (2s,3ar,7as)-rel-octahydro-1h- indole-2-carboxylic acid
    Molecular Formula
    C9H15NO2
    Molecular Weight
    169.22  g/mol
    InChI Key
    CQYBNXGHMBNGCG-CSMHCCOUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3aR,7aS)-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)/t6-,7+,8+/m1/s1
    2.1.3 InChI Key
    CQYBNXGHMBNGCG-CSMHCCOUSA-N
    2.1.4 Canonical SMILES
    C1CCC2C(C1)CC(N2)C(=O)O
    2.1.5 Isomeric SMILES
    C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 145438-94-4

    2. (2s,3ar,7as)-octahydroindole-2-carboxylic Acid

    3. 87679-58-1

    4. (2s,3ar,7as)-octahydro-indole-2-carboxylic Acid

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

    6. (2s,3ar,7as)-rel-octahydro-1h- Indole-2-carboxylic Acid

    7. (2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indol-1-ium-2-carboxylate

    8. (2s,3ar,7as)-rel-octahydro-1h-indole-2-carboxylic Acid

    9. L-octahydroindole-2-carboxylic Acid

    10. 1h-indole-2-carboxylic Acid, Octahydro-, (2s,3ar,7as)-

    11. L-(2s,3ar,7as)-octahydroindole-2-carboxylic Acid

    12. Schembl497280

    13. Dtxsid30427049

    14. Bcp16126

    15. Zinc2555638

    16. Fd7165

    17. Mfcd09952530

    18. Akos006284740

    19. Akos015854020

    20. Am84415

    21. Ac-28351

    22. As-49299

    23. Cs-0375707

    24. (2s,3ar,7as)-perhydroindole-2-carboxylic Acid

    25. 438o944

    26. A808370

    27. (2s, 3ar,7as)-octahydro-indole-2-carboxylic Acid

    28. (2s,3ar,7as) Octahydro-1h-indole-2-carboxylic Acid

    29. (2s,3ar,7as)-octahydro-1h-indol-2-carboxylic Acid

    30. Q27464679

    31. Rel-(2s,3ar,7as)-octahydroindole-2-carboxylic Acid

    32. (2s, 3ar,7as)-rel-octahydro-indole-2-carboxylic Acid

    33. (2s,3ar,7as)-rel-octahydro-1h-indole-2-carboxylicacid

    34. Rel-(2s, 3ar,7as)-octahydro-1h-indole-2-carboxylic Acid

    35. (3aalpha,7abeta)-octahydro-1h-indole-2alpha-carboxylic Acid

    2.3 Create Date
    2006-07-29
    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 Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1