CAS 122188-02-7

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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

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 Formula	C₁₈H₂₃NO₃
Molecular Weight	301.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	301.16779360 g/mol
Monoisotopic Mass	301.16779360 g/mol
Topological Polar Surface Area	51.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	413
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1