CAS 1196-79-8

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Also known as: 2,5-dimethylindole, 1196-79-8, 1h-indole, 2,5-dimethyl-, Indole, 2,5-dimethyl-, 2,5-dimethyl indole, Etu94v283m

Molecular Formula

C₁₀H₁₁N

Molecular Weight

145.20 g/mol

InChI Key

ZFLFWZRPMDXJCW-UHFFFAOYSA-N

FDA UNII

ETU94V283M

1 2D Structure

CAS 1196-79-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dimethyl-1H-indole

2.1.2 InChI

InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3

2.1.3 InChI Key

ZFLFWZRPMDXJCW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(C=C1)NC(=C2)C

2.2 Other Identifiers

2.2.1 UNII

ETU94V283M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2,5-dimethylindole

2. 1196-79-8

3. 1h-indole, 2,5-dimethyl-

4. Indole, 2,5-dimethyl-

5. 2,5-dimethyl Indole

6. Etu94v283m

7. 2,5-dimethylindole,97%

8. Unii-etu94v283m

9. Einecs 214-816-1

10. Schembl75581

11. 2,5-dimethylindole, 97%

12. 2,5-dimethyl-1h-indole #

13. Bidd:gt0299

14. Dtxsid30152521

15. Act05059

16. Albb-007737

17. Zinc1494938

18. Mfcd00005621

19. Stk502087

20. Akos005171720

21. Cs-w007733

22. Ps-5403

23. Sb14998

24. Ac-24550

25. Db-020113

26. Am20060924

27. D3698

28. Ft-0630020

29. 196d798

30. J-507367

31. Q27277366

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁N
Molecular Weight	145.20 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	145.089149355 g/mol
Monoisotopic Mass	145.089149355 g/mol
Topological Polar Surface Area	15.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	144
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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