CAS 110543-98-1

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Also known as: 110543-98-1, Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate, Ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate, Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1h-indole-3-carboxylate, Mfcd00407019, 1h-indole-3-carboxylic acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, ethyl ester

Molecular Formula

C₁₅H₁₅Br₂NO₄

Molecular Weight

433.09 g/mol

InChI Key

MESMQGKAVXOGHJ-UHFFFAOYSA-N

1 2D Structure

CAS 110543-98-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate

2.1.2 InChI

InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3

2.1.3 InChI Key

MESMQGKAVXOGHJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 110543-98-1

2. Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate

3. Ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate

4. Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1h-indole-3-carboxylate

5. Mfcd00407019

6. 1h-indole-3-carboxylic Acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, Ethyl Ester

7. Bromindole

8. C15h15br2no4

9. Arbidol Impurity 7

10. Chemdiv1_011736

11. Schembl9585968

12. Hms620f10

13. Dtxsid30149294

14. Zinc847306

15. Act06259

16. Bbl003315

17. Ethyl5-acetoxy-6-bromo-2-(bromomethyl)-1-methylindole-3-.

18. Stk281838

19. Akos000271428

20. Ds-14198

21. Sy016502

22. Db-060007

23. Cs-0438660

24. Eu-0052337

25. Ft-0688151

26. 543e981

27. A894882

28. Sr-01000321348

29. Sr-01000321348-1

30. N-ethyl-n-((5-methyl-7-nitro-1h-indol-3-yl)methyl)ethanamine

31. Ethyl 5-acetoxy-6-bromo-2-bromomethyl-1-methyl-1 H -indole-3-carboxylate

32. Ethyl1-methyl-2-bromomethyl-5-acetoxy-6-bromo-1h-indole-3-carboxylate

33. 5-acetoxy-6-bromo-2-bromomethyl-1-methyl-1h-indole-3-carboxylic Acid, Ethyl Ester

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅Br₂NO₄
Molecular Weight	433.09 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	432.93473 g/mol
Monoisotopic Mass	430.93678 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	434
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