2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid

C20H16FN3O4S — CID 11327422

IUPAC2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H16FN3O4S/c1-13-17(12-20(25)26)18-11-14(21)3-8-19(18)24(13)29(27,28)16-6-4-15(5-7-16)23-10-2-9-22-23/h2-11H,12H2,1H3,(H,25,26)
InChIKeyNDHAGALCAUXIFR-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.14
Rot. Bonds5

About 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid (PubChem CID 11327422) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid
PubChem CID11327422
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H16FN3O4S/c1-13-17(12-20(25)26)18-11-14(21)3-8-19(18)24(13)29(27,28)16-6-4-15(5-7-16)23-10-2-9-22-23/h2-11H,12H2,1H3,(H,25,26)
InChIKeyNDHAGALCAUXIFR-UHFFFAOYSA-N
XLogP3.14
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid (CID 11327422) is 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid?
The InChIKey is NDHAGALCAUXIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-13-17(12-20(25)26)18-11-14(21)3-8-19(18)24(13)29(27,28)16-6-4-15(5-7-16)23-10-2-9-22-23/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11327422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).