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

C23H20FN3O4S — CID 91233530

IUPAC2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1cncc(Nc2ccc(S(=O)(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)cc2)c1
InChIInChI=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)
InChIKeySKYGHWCAHIKZKO-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.40
Rot. Bonds6

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 Name2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID91233530
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1cncc(Nc2ccc(S(=O)(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)cc2)c1
InChIInChI=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)
InChIKeySKYGHWCAHIKZKO-UHFFFAOYSA-N
XLogP4.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).