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

C21H16F3NO4S — CID 138662317

IUPAC2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(C1=CS(=O)(=O)c3ccc(C(F)(F)F)cc31)c(C)n2CC(=O)O
InChIInChI=1S/C21H16F3NO4S/c1-11-3-5-17-15(7-11)20(12(2)25(17)9-19(26)27)16-10-30(28,29)18-6-4-13(8-14(16)18)21(22,23)24/h3-8,10H,9H2,1-2H3,(H,26,27)
InChIKeyDALYNGCUWLYONZ-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.54
Rot. Bonds3

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

2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 138662317) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid
PubChem CID138662317
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(C1=CS(=O)(=O)c3ccc(C(F)(F)F)cc31)c(C)n2CC(=O)O
InChIInChI=1S/C21H16F3NO4S/c1-11-3-5-17-15(7-11)20(12(2)25(17)9-19(26)27)16-10-30(28,29)18-6-4-13(8-14(16)18)21(22,23)24/h3-8,10H,9H2,1-2H3,(H,26,27)
InChIKeyDALYNGCUWLYONZ-UHFFFAOYSA-N
XLogP4.54
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.54
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]-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid (CID 138662317) is 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(C1=CS(=O)(=O)c3ccc(C(F)(F)F)cc31)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is DALYNGCUWLYONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-11-3-5-17-15(7-11)20(12(2)25(17)9-19(26)27)16-10-30(28,29)18-6-4-13(8-14(16)18)21(22,23)24/h3-8,10H,9H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid?
2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 435.42 g/mol, XLogP of 4.54, 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]-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 138662317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).