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CHEMISTRY

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Chemistry

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Also known as: 150975-95-4, 5-methylsulfonaminoindole-2-carboxylic acid, 1h-indole-2-carboxylic acid, 5-[(methylsulfonyl)amino]-, 5-(methanesulfonamido)-1h-indole-2-carboxylic acid, 5-(methylsulfonamido)-1h-indole-2-carboxylic acid, T8ec5ng7z5

Molecular Formula

C₁₀H₁₀N₂O₄S

Molecular Weight

254.26 g/mol

InChI Key

AHXMYKDPQPQFMW-UHFFFAOYSA-N

FDA UNII

T8EC5NG7Z5

CAS 150975-95-4

1 2D Structure

CAS 150975-95-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(methanesulfonamido)-1H-indole-2-carboxylic acid

2.1.2 InChI

InChI=1S/C10H10N2O4S/c1-17(15,16)12-7-2-3-8-6(4-7)5-9(11-8)10(13)14/h2-5,11-12H,1H3,(H,13,14)

2.1.3 InChI Key

AHXMYKDPQPQFMW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

T8EC5NG7Z5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 150975-95-4

2. 5-methylsulfonaminoindole-2-carboxylic Acid

3. 1h-indole-2-carboxylic Acid, 5-[(methylsulfonyl)amino]-

4. 5-(methanesulfonamido)-1h-indole-2-carboxylic Acid

5. 5-(methylsulfonamido)-1h-indole-2-carboxylic Acid

6. T8ec5ng7z5

7. 1h-indole-2-carboxylicacid, 5-[(methylsulfonyl)amino]-

8. Unii-t8ec5ng7z5

9. 5-methylsulfonaminoindole-2-carboxylicacid

10. 5-[(methylsulfonyl)amino]-1h-indole-2-carboxylic Acid

11. Schembl8406457

12. Dtxsid70164668

13. Zinc1420700

14. Mfcd00236371

15. Akos015965530

16. Ac-20389

17. Db-049835

18. Ft-0733045

19. 5-(methylsulfonamido)-1h-indole-2-carboxylicacid

20. 5-(methylsulfonylamino)-1h-indole-2-carboxylic Acid

21. Q27289811

2.4 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀N₂O₄S
Molecular Weight	254.26 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	254.03612798 g/mol
Monoisotopic Mass	254.03612798 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	403
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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