2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid

C20H16FNO6S2 — CID 138662592

IUPAC2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3cc(S(C)(=O)=O)ccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H16FNO6S2/c1-11-20(15-7-12(21)3-6-17(15)22(11)9-19(23)24)16-10-30(27,28)18-8-13(29(2,25)26)4-5-14(16)18/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyJXEYZERSJZCBMB-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.75
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid (PubChem CID 138662592) has the molecular formula C20H16FNO6S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid
PubChem CID138662592
Molecular FormulaC20H16FNO6S2
Molecular Weight449.48 g/mol
Exact Mass449.04
IUPAC Name2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3cc(S(C)(=O)=O)ccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H16FNO6S2/c1-11-20(15-7-12(21)3-6-17(15)22(11)9-19(23)24)16-10-30(27,28)18-8-13(29(2,25)26)4-5-14(16)18/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyJXEYZERSJZCBMB-UHFFFAOYSA-N
XLogP2.75
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.75
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-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid (CID 138662592) is 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid is Cc1c(C2=CS(=O)(=O)c3cc(S(C)(=O)=O)ccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?
The InChIKey is JXEYZERSJZCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6S2/c1-11-20(15-7-12(21)3-6-17(15)22(11)9-19(23)24)16-10-30(27,28)18-8-13(29(2,25)26)4-5-14(16)18/h3-8,10H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 2.75, 4 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-3-(6-methylsulfonyl-1,1-dioxo-1-benzothiophen-3-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 138662592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).