2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid

C21H18FN3O4S2 — CID 91113852

About 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 91113852) has the molecular formula C21H18FN3O4S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
• PubChem CID: 91113852
• Molecular Formula: C21H18FN3O4S2
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.07
• IUPAC Name: 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
• SMILES: Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2nccs2)cc1
• InChI: InChI=1S/C21H18FN3O4S2/c1-13-17(12-20(26)27)18-11-14(22)3-8-19(18)25(13)31(28,29)16-6-4-15(5-7-16)24(2)21-23-9-10-30-21/h3-11H,12H2,1-2H3,(H,26,27)
• InChIKey: KZOAEADLWKMPGP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid (CID 91113852) is 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2nccs2)cc1.

What is the InChIKey of 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid?

The InChIKey is KZOAEADLWKMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2/c1-13-17(12-20(26)27)18-11-14(22)3-8-19(18)25(13)31(28,29)16-6-4-15(5-7-16)24(2)21-23-9-10-30-21/h3-11H,12H2,1-2H3,(H,26,27).

What are the key properties of 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid?

2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 91113852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).