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2D Structure
Also known as: 171489-59-1, (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate, 171596-58-0, 1p8ita120m, Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
Molecular Formula
C22H19ClN2O5
Molecular Weight
426.8  g/mol
InChI Key
JUKHNCNDFOAFLT-IIBYNOLFSA-N
FDA UNII
1P8ITA120M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
2.1.2 InChI
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1
2.1.3 InChI Key
JUKHNCNDFOAFLT-IIBYNOLFSA-N
2.1.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
2.1.5 Isomeric SMILES
COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
2.2 Other Identifiers
2.2.1 UNII
1P8ITA120M
2.3 Synonyms
2.3.1 MeSH Synonyms

1. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 171489-59-1

2. (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

3. 171596-58-0

4. 1p8ita120m

5. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

6. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

7. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylate

8. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

9. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole

10. Chloropretadalafil (methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido-[3,4-b]indole-3-carboxylate)

11. Unii-1p8ita120m

12. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

13. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

14. (chloropretadalafil)

15. (1r,3r)-1-benzo[1,3]dioxol-5-yl-2-(2-chloro-acetyl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylic Acid Methyl Ester

16. Schembl1420267

17. Dtxsid501102383

18. Dtxsid601347683

19. Mfcd04973633

20. Zinc22009326

21. Akos016004723

22. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

23. Ac-26315

24. As-35030

25. C3623

26. Cs-0150934

27. J-500466

28. Q27252711

29. (1r)-1beta-(1,3-benzodioxole-5-yl)-2-(chloroacetyl)-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxylic Acid Methyl Ester

30. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methy Ester

31. (1r,3r)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

32. (1r,3r)-methyl1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

33. (1s,3s)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1h-pyrido[3,4-b]indole-3-carboxylate

34. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-

35. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r-cis)-

36. 1h-pyrido[3,4-b]indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-rel-

37. Methyl (1r,3r)-1-(1,3-benzodioxo1-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

38. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylate

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 426.8 g/mol
Molecular Formula C22H19ClN2O5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass426.0982494 g/mol
Monoisotopic Mass426.0982494 g/mol
Topological Polar Surface Area80.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1