2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid

C18H16FNO5S — CID 11717784

IUPAC2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyXRPAUIBGXYFJRR-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.96
Rot. Bonds5

About 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid

2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid (PubChem CID 11717784) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid
PubChem CID11717784
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyXRPAUIBGXYFJRR-UHFFFAOYSA-N
XLogP2.96
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid (CID 11717784) is 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid is COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid?
The InChIKey is XRPAUIBGXYFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid?
2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid has a molecular weight of 377.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11717784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).