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

C18H16FNO6S2 — CID 11407637

IUPAC2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyHKLGBZGYRPIFOH-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.36
Rot. Bonds5

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

2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid (PubChem CID 11407637) has the molecular formula C18H16FNO6S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
PubChem CID11407637
Molecular FormulaC18H16FNO6S2
Molecular Weight425.46 g/mol
Exact Mass425.04
IUPAC Name2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyHKLGBZGYRPIFOH-UHFFFAOYSA-N
XLogP2.36
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.36
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-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid (CID 11407637) is 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid?
The InChIKey is HKLGBZGYRPIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid has a molecular weight of 425.46 g/mol, XLogP of 2.36, 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-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11407637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).