CAS-15574-49-9

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Also known as: 15574-49-9, Ethyl 5-hydroxy-1,2-dimethyl-1h-indole-3-carboxylate, Dimecarbine, Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate, Dimecarbin, Ethyl 1,2-dimethyl-5-hydroxyindole-3-carboxylate

Molecular Formula

C₁₃H₁₅NO₃

Molecular Weight

233.26 g/mol

InChI Key

YTBNTDMBGXAOCG-UHFFFAOYSA-N

FDA UNII

Z927X3UJ2W

1 2D Structure

CAS 15574-49-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate

2.1.2 InChI

InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3

2.1.3 InChI Key

YTBNTDMBGXAOCG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)O)C)C

2.2 Other Identifiers

2.2.1 UNII

Z927X3UJ2W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dimecarbine

2. Dimekarbin

2.3.2 Depositor-Supplied Synonyms

1. 15574-49-9

2. Ethyl 5-hydroxy-1,2-dimethyl-1h-indole-3-carboxylate

3. Dimecarbine

4. Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate

5. Dimecarbin

6. Ethyl 1,2-dimethyl-5-hydroxyindole-3-carboxylate

7. Mecarbinate [inn]

8. Mecarbine

9. 1h-indole-3-carboxylic Acid, 5-hydroxy-1,2-dimethyl-, Ethyl Ester

10. Ethyl 1,2-dimethyl-5-hydroxyindole-2-carboxylate

11. Mfcd00451373

12. 5-hydroxy-1,2-dimethyl-1h-indole-3-carboxylic Acid Ethyl Ester

13. Z927x3uj2w

14. Dimecarbin;dimecarbine;dimekarbin

15. Ncgc00160670-01

16. Dimekarbin

17. Dsstox_cid_26289

18. Dsstox_rid_81515

19. Dsstox_gsid_46289

20. Mecarbinato

21. Mecarbinatum

22. Mecarbinatum [inn-latin]

23. Mecarbinato [inn-spanish]

24. Smr001530137

25. Cas-15574-49-9

26. Ba 2676

27. Brn 0193275

28. Unii-z927x3uj2w

29. 1,2-dimethyl-5-hydroxyindole-2-carboxylate Ethyl

30. 5-hydroxy-1,2-dimethylindol-3-carbonsaeureethylester

31. 1,2-dimethyl-3-carbethoxy- 5-hydroxyindole

32. Ec-000.1448

33. Oprea1_078760

34. Oprea1_434116

35. Cbdive_000227

36. 1,2-dimethyl-5-hydroxyindole-3-carboxylate Ethyl

37. 4-22-00-02229 (beilstein Handbook Reference)

38. Ethyl 5-hydroxy-1,2-dimethyl-indole-3-carboxylate

39. Mls004754495

40. Mls006011807

41. F0265-0602

42. Schembl2109102

43. Zinc1652

44. Chembl1881106

45. Dtxsid9046289

46. Amy8970

47. Hms1608h05

48. Hms3655f17

49. Act06257

50. Albb-016100

51. Bcp26910

52. Hy-b0376

53. Tox21_111974

54. Bbl018879

55. S2074

56. Stk140169

57. Akos000271193

58. Tox21_111974_1

59. Ac-1621

60. Ccg-104192

61. Rs-0114

62. Ncgc00160670-03

63. Ncgc00160670-04

64. Sy016493

65. Db-010834

66. Bb 0216474

67. Ft-0637248

68. M2407

69. Sw219644-1

70. En300-15240

71. Ab01566886_01

72. 574e499

73. Ae-641/02016046

74. J-521681

75. Brd-k28405228-001-01-8

76. Q27295159

77. Ethyl 5-hydroxy-1,2-dimethyl-1h-indole-3-carboxylate #

78. F1920-0014

79. 5-hydroxy-1,2-dimethylindole-3-carboxylic Acid Ethyl Ester

80. Methyl 3-ethyl-5-hydroxy-1-methyl-1h-indole-2-carboxylate

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅NO₃
Molecular Weight	233.26 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	233.10519334 g/mol
Monoisotopic Mass	233.10519334 g/mol
Topological Polar Surface Area	51.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	294
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