CAS 95-20-5

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Also known as: 2-methyl-1h-indole, 95-20-5, 1h-indole, 2-methyl-, Indole, 2-methyl-, 2-methyl indole, Chebi:49402

Molecular Formula

C₉H₉N

Molecular Weight

131.17 g/mol

InChI Key

BHNHHSOHWZKFOX-UHFFFAOYSA-N

FDA UNII

I7CN58827I

1 2D Structure

CAS 95-20-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1H-indole

2.1.2 InChI

InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3

2.1.3 InChI Key

BHNHHSOHWZKFOX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=CC=CC=C2N1

2.2 Other Identifiers

2.2.1 UNII

I7CN58827I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-methylindole Sodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 2-methyl-1h-indole

2. 95-20-5

3. 1h-indole, 2-methyl-

4. Indole, 2-methyl-

5. 2-methyl Indole

6. Chebi:49402

7. I7cn58827i

8. Nsc-7514

9. 2-methylindol

10. Nsc 7514

11. Einecs 202-398-3

12. Mfcd00005616

13. Methylketole

14. Methyl Indole

15. Unii-i7cn58827i

16. Ai3-03945

17. 2-methyl-indole

18. 2-methyl-1h-indol

19. 2-methyl-1-h-indole

20. 2-methylindole, 98%

21. Schembl12420

22. Schembl377807

23. Chembl259419

24. F0290-0682

25. Dtxsid5059117

26. Nsc7514

27. Kuc106612n

28. 2-methylindole, Analytical Standard

29. Act07545

30. Amy23231

31. Ksc-09-215a

32. Str01200

33. Zinc1088076

34. Ac-611

35. Stk044221

36. Akos000119568

37. Cg-0500

38. Cs-w007556

39. Sb14955

40. Ncgc00342152-01

41. Db-031753

42. 2-methylindole, Purum, >=97.5% (hplc)

43. Ft-0612877

44. Ft-0613057

45. M0346

46. M-3895

47. Ab00375786-04

48. Q4596907

49. Z57200682

50. 2mi

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉N
Molecular Weight	131.17 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	131.073499291 g/mol
Monoisotopic Mass	131.073499291 g/mol
Topological Polar Surface Area	15.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	122
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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