CAS 676326-36-6

1 2D Structure

CAS 676326-36-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate

2.1.2 InChI

InChI=1S/C12H11NO4/c1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15/h3-5H,6H2,1-2H3

2.1.3 InChI Key

QIMXPFXIAXDPBS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1C(=O)CC2=C1C=C(C=C2)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

AW3VK66XEB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 676326-36-6

2. Methyl 1-acetyl-2-oxo-3h-indole-6-carboxylate

3. Aw3vk66xeb

4. 1h-indole-6-carboxylic Acid, 1-acetyl-2,3-dihydro-2-oxo-, Methyl Ester

5. Mfcd18251630

6. Methyl 1-acetyl-2,3-dihydro-2-oxo-1h-indole-6-carboxylate

7. Methyl 1-acetyl-2-oxo-2,3-dihydro-1h-indole-6-carboxylate

8. Unii-aw3vk66xeb

9. Amy282

10. Schembl2572591

11. Dtxsid60657817

12. Bcb32636

13. Bcp24932

14. Cs-m2961

15. Zinc69593753

16. Akos025401746

17. Sb65594

18. 1-acetyl-6-methoxycarbonyl-2-indolinone

19. Ac-25072

20. As-66028

21. Da-17163

22. Sy188374

23. Methyl1-acetyl-2-oxoindoline-6-carboxylate

24. Ft-0707425

25. 1-acetyl-2,3-dihydro-2-oxo-1h-indole-6-carboxylic Acid Methyl Ester

26. 1-acetyl-2-oxo-2,3-dihydro-1h-indole-6-carboxylic Acid Methyl Ester

2.4 Create Date

2009-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁NO₄
Molecular Weight	233.22 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	233.06880783 g/mol
Monoisotopic Mass	233.06880783 g/mol
Topological Polar Surface Area	63.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	366
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

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