CAS 10441-26-6

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-acetylindole-2-carboxylic acid

2.1.2 InChI

InChI=1S/C11H9NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-6H,1H3,(H,14,15)

2.1.3 InChI Key

KXHBYSRUWPZBMF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1C2=CC=CC=C2C=C1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 10441-26-6

2. 1-acetyl-1h-indole-2-carboxylic Acid

3. N-acetyl-indole-2-carboxylic Acid

4. N-acetyl-1h-indole-2-carboxylic Acid

5. 1h-indole-2-carboxylic Acid, 1-acetyl-

6. Schembl4222282

7. 1-acetylindole-2carboxylic Acid

8. N-acetyl-2-indolecarboxylic Acid

9. Dtxsid40436889

10. Cs-m1851

11. Zinc2579317

12. Mfcd02258917

13. 1-acetyl-1h-indole-2-carboxylicacid

14. Akos007930215

15. 1-acetylindole-2-carboxylicacid

16. 1h-indole-2-carboxylic Acid,1-acetyl-

17. Ac-23520

18. Cs-14340

19. Sy013323

20. Db-059131

21. Ft-0760213

22. A-1407

23. A896233

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉NO₃
Molecular Weight	203.19 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	59.3
Heavy Atom Count	15
Formal Charge	0
Complexity	290
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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