2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid

C20H13F4NO4S — CID 138662374

IUPAC2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H13F4NO4S/c1-10-19(14-7-12(21)3-4-16(14)25(10)8-18(26)27)15-9-30(28,29)17-5-2-11(6-13(15)17)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyCYNFVXOHODIAAE-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.37
Rot. Bonds3

About 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662374) has the molecular formula C20H13F4NO4S and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662374
Molecular FormulaC20H13F4NO4S
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC Name2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H13F4NO4S/c1-10-19(14-7-12(21)3-4-16(14)25(10)8-18(26)27)15-9-30(28,29)17-5-2-11(6-13(15)17)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyCYNFVXOHODIAAE-UHFFFAOYSA-N
XLogP4.37
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662374) is 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is CYNFVXOHODIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO4S/c1-10-19(14-7-12(21)3-4-16(14)25(10)8-18(26)27)15-9-30(28,29)17-5-2-11(6-13(15)17)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27).
What are the key properties of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 439.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).