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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 15861-24-2, 1h-indole-5-carbonitrile, Indole-5-carbonitrile, 5-cyano-1h-indole, 5-cyano indole, Mfcd00005669

Molecular Formula

C₉H₆N₂

Molecular Weight

142.16 g/mol

InChI Key

YHYLDEVWYOFIJK-UHFFFAOYSA-N

1 2D Structure

5-Cyanoindole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1H-indole-5-carbonitrile

2.1.2 InChI

InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H

2.1.3 InChI Key

YHYLDEVWYOFIJK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CN2)C=C1C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 15861-24-2

2. 1h-indole-5-carbonitrile

3. Indole-5-carbonitrile

4. 5-cyano-1h-indole

5. 5-cyano Indole

6. Mfcd00005669

7. Chembl294926

8. 1h-indole-5-carbonitrile, Homopolymer

9. 91201-84-2

10. Einecs 239-986-4

11. 5-cyano-indole

12. 5-indolecarbonitrile

13. Indol-5-carbonitrile

14. Indole, 5-cyano-

15. Schembl91366

16. Indole-5-carbonitrile, 99%

17. Dtxsid40166477

18. Zinc157017

19. Act03557

20. Albb-022905

21. Bcp26499

22. Cs-m1444

23. Str04400

24. Bdbm50220678

25. Stk802138

26. Akos005206715

27. Ac-7424

28. Cg-0514

29. Pb25883

30. Sb20070

31. Ncgc00340972-01

32. 240812-99-1

33. Bp-10151

34. Sy006206

35. Db-014571

36. Am20060210

37. Ft-0627223

38. Ft-0627224

39. 61c242

40. C-8840

41. Ab01331743-02

42. F2158-0363

43. Z1741968206

44. A3327a31-2a0c-4860-8157-f2773de25b9e

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₆N₂
Molecular Weight	142.16 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	142.053098200 g/mol
Monoisotopic Mass	142.053098200 g/mol
Topological Polar Surface Area	39.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	191
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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5-Cyanoindole

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