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Chemistry

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Also known as: 41532-84-7, 1,1,2-trimethylbenz[e]indole, 1,1,2-trimethyl-1h-benz[e]indole, 2,3,3-trimethylbenzoindolenine, 2,3,3-trimethyl-4,5-benzo-3h-indole, 1,1,2-trimethylbenzo[e]indole

Molecular Formula

C₁₅H₁₅N

Molecular Weight

209.29 g/mol

InChI Key

WJZSZXCWMATYFX-UHFFFAOYSA-N

FDA UNII

F56431T911

1 2D Structure

2,3,3-Trimethylbenzoindolenine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,2-trimethylbenzo[e]indole

2.1.2 InChI

InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3

2.1.3 InChI Key

WJZSZXCWMATYFX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2

2.2 Other Identifiers

2.2.1 UNII

F56431T911

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 41532-84-7

2. 1,1,2-trimethylbenz[e]indole

3. 1,1,2-trimethyl-1h-benz[e]indole

4. 2,3,3-trimethylbenzoindolenine

5. 2,3,3-trimethyl-4,5-benzo-3h-indole

6. 1,1,2-trimethylbenzo[e]indole

7. 1h-benz[e]indole, 1,1,2-trimethyl-

8. 1,1,2-trimethyl-1h-benz(e)indole

9. Mfcd00082627

10. 1h-benz(e)indole, 1,1,2-trimethyl-

11. 2,3,3-trimethyl-1h-benz[e]indolenine

12. F56431t911

13. 1,1,2-trimethyl-1h-benzo(e)indole

14. 1,1,2-trimethylbenz(e)indole

15. Unii-f56431t911

16. 2,3,3-trimethylbenzo[e]indolenine

17. Einecs 255-429-8

18. 1,1,2-trimehtyl-1h-benz[e]indole

19. 1,1-2-trimethyl-1h-benz(e)indole

20. Dsstox_cid_24668

21. Dsstox_rid_80387

22. Dsstox_gsid_44668

23. Schembl31583

24. Mls001018037

25. Ambz0240

26. Chembl1405775

27. Dtxsid4044668

28. Hms2663b13

29. Act03540

30. Zinc1042104

31. Tox21_301959

32. Ccg-53010

33. 1,1,2-trimethyl[1h]-benz[e]indole

34. Akos000270783

35. Akos025243391

36. Am85760

37. Cs-w015153

38. Ps-8025

39. 1,1,2-trimethyl-[1h]-benz[e]indole

40. 2,3,3-trimethylnaphto[1,2-d]pyrrole

41. 1,1,2-trimethylnaphtho[1,2-d]pyrrole

42. Ncgc00245998-01

43. Ncgc00256303-01

44. Ac-27784

45. Smr000354277

46. Sy018592

47. 2,3,3-trimethyl-3h-benz(e)indole

48. Cas-41532-84-7

49. Eu-0010594

50. Ft-0601282

51. T1714

52. H11740

53. T-6620

54. 532t847

55. A825585

56. Sr-01000389684

57. 1,1,2-trimethylbenz[e]indole, >=98.0% (hplc)

58. Q-102567

59. Sr-01000389684-1

60. Sr-01000389684-2

61. Brd-k67859649-001-07-6

62. Q27277660

63. F0347-1365

2.4 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅N
Molecular Weight	209.29 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	209.120449483 g/mol
Monoisotopic Mass	209.120449483 g/mol
Topological Polar Surface Area	12.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	315
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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