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145438-94-4
PharmaCompass
145438-94-4
Also known as: 145438-94-4, (2s,3ar,7as)-octahydroindole-2-carboxylic acid, (2s,3ar,7as)-octahydro-indole-2-carboxylic acid, L-(2s,3ar,7as)-octahydroindole-2-carboxylic acid, (2s,3ar,7as)-rel-octahydro-1h- indole-2-carboxylic acid, 1h-indole-2-carboxylic acid, octahydro-, (2s,3ar,7as)-
Molecular Formula
C9H15NO2
Molecular Weight
169.22  g/mol
InChI Key
CQYBNXGHMBNGCG-CSMHCCOUSA-N

1 2D Structure

145438-94-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
2.1.2 InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
2.1.3 InChI Key
CQYBNXGHMBNGCG-CSMHCCOUSA-N
2.1.4 Canonical SMILES
C1CCC2C(C1)CC(N2)C(=O)O
2.1.5 Isomeric SMILES
C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145438-94-4

2. (2s,3ar,7as)-octahydroindole-2-carboxylic Acid

3. (2s,3ar,7as)-octahydro-indole-2-carboxylic Acid

4. L-(2s,3ar,7as)-octahydroindole-2-carboxylic Acid

5. (2s,3ar,7as)-rel-octahydro-1h- Indole-2-carboxylic Acid

6. 1h-indole-2-carboxylic Acid, Octahydro-, (2s,3ar,7as)-

7. L-octahydroindole-2-carboxylic Acid

8. 87679-58-1

9. Pubchem15854

10. Schembl497280

11. Ind085

12. Ctk8c1454

13. Ks-00000akx

14. Dtxsid30427049

15. Cqybnxghmbngcg-csmhccousa-n

16. (2s,3ar,7as)-octahydro-1h- Indole-2-carboxylic Acid

17. Bcp16126

18. Zinc2555638

19. 7185aa

20. Anw-66662

21. Fch858651

22. Fd7165

23. Mfcd09952530

24. Akos006284740

25. Akos015854020

26. Acn-048486

27. Am84415

28. Rtr-005730

29. Ac-28351

30. Aj-39807

31. As-49299

32. Bc222269

33. Ax8018396

34. Tr-005730

35. Ft-0647480

36. St24034078

37. (2s,3ar,7as)-octahydroindole-2-carboxylicacid

38. (2s,3ar,7as)-perhydroindole-2-carboxylic Acid

39. (2s,3as,7as)-octahydroindole-2-carboxylicacid

40. 438o944

41. (2s,3ar,7as) Octahydro-1h-indole-2-carboxylic Acid

42. (2s,3ar,7as)-octahydro-1h-indol-2-carboxylic Acid

43. (3aalpha,7abeta)-octahydro-1h-indole-2alpha-carboxylic Acid

44. [2s-(2

45. A,3a

46. A,7a

47. A)]-octahydro-1h-indole-2-carboxylic Acid

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 169.22 g/mol
Molecular Formula C9H15NO2
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass169.110279 g/mol
Monoisotopic Mass169.110279 g/mol
Topological Polar Surface Area49.3
Heavy Atom Count12
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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