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    CAS 830-96-6

    PharmaCompass
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    2D Structure
    Also known as: 830-96-6, Indole-3-propionic acid, 3-(1h-indol-3-yl)propanoic acid, 1h-indole-3-propanoic acid, Indolepropionic acid, 3-(3-indolyl)propionic acid
    Molecular Formula
    C11H11NO2
    Molecular Weight
    189.21  g/mol
    InChI Key
    GOLXRNDWAUTYKT-UHFFFAOYSA-N
    FDA UNII
    JF49U1Q7KN
    indolylpropionic acid is a natural product found in Tetrastigma hemsleyanum, Cucurbita pepo, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(1H-indol-3-yl)propanoic acid
    2.1.2 InChI
    InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
    2.1.3 InChI Key
    GOLXRNDWAUTYKT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    JF49U1Q7KN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Indole Propionate

    2. Indole-3-propanoic Acid

    3. Indolepropionic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 830-96-6

    2. Indole-3-propionic Acid

    3. 3-(1h-indol-3-yl)propanoic Acid

    4. 1h-indole-3-propanoic Acid

    5. Indolepropionic Acid

    6. 3-(3-indolyl)propionic Acid

    7. 3-(3-indolyl)propanoic Acid

    8. Indolylpropionic Acid

    9. 3-(indol-3-yl)propionic Acid

    10. Oxigon

    11. Ipa (auxin)

    12. 1h-indole-3-propionic Acid

    13. 3-(3-indole)propionic Acid

    14. 3-(2-carboxyethyl)-1h-indole

    15. 3-indolepropionicacid

    16. Beta-indolylpropionate

    17. Beta-(3-indolyl)propionic Acid

    18. 3-(indol-3-yl)propanoic Acid

    19. Indole-3-propanoic Acid

    20. 3-(1h-indol-3-yl)propionic Acid

    21. Nsc 3252

    22. Mfcd00005660

    23. Nsc 47831

    24. 3-(1h-indol-3-yl)-propionic Acid

    25. .beta.-indolepropionic Acid

    26. Jf49u1q7kn

    27. Vp-20629

    28. 3-(3-indolyl)-propionic Acid

    29. .beta.-indole-3-propionic Acid

    30. Chebi:43580

    31. .beta.-(3-indolyl)propionic Acid

    32. Nsc-3252

    33. Nsc-47831

    34. .beta.-indolylpropionate

    35. 3-(1h-indol-3-yl)propionate

    36. 1h-indole-3-proponoic Acid

    37. Ccris 4424

    38. Einecs 212-600-1

    39. Unii-jf49u1q7kn

    40. Brn 0147733

    41. Ai3-17433

    42. B-indolepropionate

    43. 4ejl

    44. 3-indolepropionate

    45. Indole-3-propionic

    46. Beta-indolepropionate

    47. 3-indolpropionic Acid

    48. B-indolepropionic Acid

    49. B-indole-3-propionate

    50. Acid, 7

    51. Vp 20629

    52. 3-indole Propionic Acid

    53. 1h-indole-3-propionate

    54. Beta-indolepropionic Acid

    55. Indole-3-proprionic Acid

    56. B-(3-indolyl)propionate

    57. Beta-indole-3-propionate

    58. Maybridge1_002431

    59. 3-(3-indolyl)propanoate

    60. 3-(3-indolyl)propionate

    61. B-indole-3-propionic Acid

    62. Beta-(3-indolyl)propionate

    63. Oprea1_071255

    64. B-(3-indolyl)propionic Acid

    65. Beta-indole-3-propionic Acid

    66. Trihy(droxymethyl)aminomethane

    67. 5-22-03-00114 (beilstein Handbook Reference)

    68. Bidd:gt0788

    69. Divk1c_001183

    70. Schembl195405

    71. Chembl207225

    72. Gtpl4709

    73. Schembl1767754

    74. Zinc7700

    75. Dtxsid7061192

    76. Bdbm31879

    77. Hms548g11

    78. Nsc3252

    79. Hms3604i20

    80. Hms3886e03

    81. Act07008

    82. Albb-034983

    83. Bcp26573

    84. Nsc47831

    85. Bbl001406

    86. S4809

    87. Stk247053

    88. 3-(1h-indol-3-yl)propanoic Acid #

    89. Akos000120911

    90. Ccg-115418

    91. Cs-w015945

    92. Db02758

    93. Fs-3158

    94. Hy-w015229

    95. Sdccgmls-0065895.p001

    96. Cds1_000143

    97. Ncgc00340705-01

    98. Ac-10570

    99. Bp-21044

    100. Sy015400

    101. Db-011207

    102. Indole-3-propionic Acid, >=97.0% (t)

    103. Indole-3-propionic Acid, >=99.0% (t)

    104. Am20060737

    105. Ft-0627221

    106. I0032

    107. 3-indolepropionic Acid, Reagentplus(r), 99%

    108. C22236

    109. I-4000

    110. Ab01333057-02

    111. 830i966

    112. J-650104

    113. Q21098993

    114. 3-indolepropionic Acid, Vetec(tm) Reagent Grade, 99%

    115. F0849-0388

    116. 10265-77-7

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 189.21 g/mol
    Molecular Formula C11H11NO2
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass189.078978594 g/mol
    Monoisotopic Mass189.078978594 g/mol
    Topological Polar Surface Area53.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity217
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1