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Also known as: 122188-02-7, Etodolac, methylated, 1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic acid methyl ester, Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate, Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetate, Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-, methyl ester
Molecular Formula
C18H23NO3
Molecular Weight
301.4  g/mol
InChI Key
CRRWJZHQYUTACF-UHFFFAOYSA-N
FDA UNII
9ZJE4H85SV

CAS 122188-02-7
1 2D Structure

CAS 122188-02-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
2.1.2 InChI
InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
2.1.3 InChI Key
CRRWJZHQYUTACF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
2.2 Other Identifiers
2.2.1 UNII
9ZJE4H85SV
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 122188-02-7

2. Etodolac, Methylated

3. 1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester

4. Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

5. Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetate

6. Pyrano[3,4-b]indole-1-acetic Acid, 1,8-diethyl-1,3,4,9-tetrahydro-, Methyl Ester

7. 9zje4h85sv

8. Etodolac Impurity K [ep Impurity]

9. Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetate

10. Methyl ((1rs)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetate

11. Pyrano(3,4-b)indole-1-acetic Acid, 1,8-diethyl-1,3,4,9-tetrahydro-, Methyl Ester

12. Methyl 2-[(1rs)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetate (etodolac Methyl Ester)

13. Etodolac Impurity K

14. Etodolacmethylester

15. Rac-etodolac Methyl Ester

16. Unii-9zje4h85sv

17. Schembl6629123

18. Dtxsid60881392

19. Mfcd02684434

20. Akos015895577

21. Methyl2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

22. Ac-4237

23. Ac-7752

24. Bs-42122

25. Db-015609

26. Ft-0642978

27. Ft-0655516

28. 880e315

29. A804854

30. Q-201100

31. Methyl1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate

32. Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano (3,4-b)-indole-1-acetate

33. Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)-indole-1-acetate

34. Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)ethanoate

35. 1,8-diethyl-1,3,4,9-tetrahydro-pyrano [3,4-b] Indole-1-acetic Acid Methyl Ester

36. 1,8-diethyl-1,3,4,9-tetrahydropyrano-3,4-$b-indole-1-acetic Acid Methyl Ester

37. 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetic Acid Methyl Ester

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 301.4 g/mol
Molecular Formula C18H23NO3
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass301.16779360 g/mol
Monoisotopic Mass301.16779360 g/mol
Topological Polar Surface Area51.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity413
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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