CAS 830-96-6

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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

CAS 830-96-6

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 Formula	C₁₁H₁₁NO₂
Molecular Weight	189.21 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	189.078978594 g/mol
Monoisotopic Mass	189.078978594 g/mol
Topological Polar Surface Area	53.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	217
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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