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

C21H18FN3O4S2 — CID 91113852

IUPAC2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2nccs2)cc1
InChIInChI=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)
InChIKeyKZOAEADLWKMPGP-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.18
Rot. Bonds6

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 Name2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID91113852
Molecular FormulaC21H18FN3O4S2
Molecular Weight459.52 g/mol
Exact Mass459.07
IUPAC Name2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2nccs2)cc1
InChIInChI=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)
InChIKeyKZOAEADLWKMPGP-UHFFFAOYSA-N
XLogP4.18
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).