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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 10601-19-1, 5-methoxyindole-3-carboxaldehyde, 3-formyl-5-methoxyindole, 5-methoxyindole-3-carboxyaldehyde, 5-methoxy-indol-3-aldehyde, 5-methoxy-3-formylindole

Molecular Formula

C₁₀H₉NO₂

Molecular Weight

175.18 g/mol

InChI Key

TUWARWGEOHQXCO-UHFFFAOYSA-N

FDA UNII

63C50ZW2D0

1 2D Structure

5-Methoxyindole-3-Carboxaldehyde

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methoxy-1H-indole-3-carbaldehyde

2.1.2 InChI

InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3

2.1.3 InChI Key

TUWARWGEOHQXCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=C1)NC=C2C=O

2.2 Other Identifiers

2.2.1 UNII

63C50ZW2D0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10601-19-1

2. 5-methoxyindole-3-carboxaldehyde

3. 3-formyl-5-methoxyindole

4. 5-methoxyindole-3-carboxyaldehyde

5. 5-methoxy-indol-3-aldehyde

6. 5-methoxy-3-formylindole

7. 5-methoxyindole-3-carbaldehyde

8. 1h-indole-3-carboxaldehyde, 5-methoxy-

9. 5-methoxyindole-3-aldehyde

10. Mfcd00005623

11. 5-methoxy-3-indole Carboxaldehyde

12. 63c50zw2d0

13. 5-methoxy-1h-indole-3-carboxaldehyde

14. Nsc-521754

15. Unii-63c50zw2d0

16. 5-methoxy-3-indolecarboxaldehyde

17. Einecs 234-220-5

18. Nsc521754

19. 5-methoxy-3-indolealdehyde

20. Cambridge Id 5190808

21. 5-methoxyindolyl-3-aldehyde

22. Oprea1_121493

23. Mls000575461

24. Schembl1093746

25. 5-methoxy-indole-3-carbaldehyde

26. Chembl1417263

27. Dtxsid70147471

28. Chebi:177034

29. Hms2352k13

30. Zinc286557

31. Act03565

32. Albb-006045

33. Bcp26978

34. Indole-3-carboxaldehyde, 5-methoxy-

35. Stk500559

36. 5-methoxyindole-3-formaldehyde

37. Akos000265020

38. 5-methoxy-1h-indole-3-carbaldehyde #

39. Ab00456

40. Ac-8769

41. Cs-w007560

42. Nsc 521754

43. Wt82456

44. 1h-indole-3-carboxaldehyde, 5-methoxy

45. Ncgc00245572-01

46. Smr000184711

47. Sy001986

48. 5-methoxyindole-3-carboxaldehyde, >=99%

49. Db-001317

50. Am20061194

51. Ft-0620572

52. M1268

53. En300-62417

54. Vu0208691-3

55. M-3490

56. Ab00519716-07

57. 601m191

58. 11z-0705

59. Tert-butyl3-(4-aminophenyl)piperidine-1-carboxylate

60. Q27263605

61. F3385-4658

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₂
Molecular Weight	175.18 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	175.063328530 g/mol
Monoisotopic Mass	175.063328530 g/mol
Topological Polar Surface Area	42.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	195
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