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

C23H20FN3O4S — CID 91233530

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

2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 91233530) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
• PubChem CID: 91233530
• Molecular Formula: C23H20FN3O4S
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.12
• IUPAC Name: 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
• SMILES: Cc1cncc(Nc2ccc(S(=O)(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)cc2)c1
• InChI: InChI=1S/C23H20FN3O4S/c1-14-9-18(13-25-12-14)26-17-4-6-19(7-5-17)32(30,31)27-15(2)20(11-23(28)29)21-10-16(24)3-8-22(21)27/h3-10,12-13,26H,11H2,1-2H3,(H,28,29)
• InChIKey: SKYGHWCAHIKZKO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid (CID 91233530) is 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid is Cc1cncc(Nc2ccc(S(=O)(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)cc2)c1.

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

The InChIKey is SKYGHWCAHIKZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-14-9-18(13-25-12-14)26-17-4-6-19(7-5-17)32(30,31)27-15(2)20(11-23(28)29)21-10-16(24)3-8-22(21)27/h3-10,12-13,26H,11H2,1-2H3,(H,28,29).

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

2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 453.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 91233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).