2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate

C40H36F2N2O8S2 — CID 157230253

IUPAC2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H20FNO4S.C19H16FNO4S/c1-3-27-20(24)11-23-13(2)21(16-10-14(22)8-9-18(16)23)17-12-28(25,26)19-7-5-4-6-15(17)19;1-11-19(15-10-26(24,25)17-5-3-2-4-13(15)17)14-8-12(20)6-7-16(14)21(11)9-18(22)23/h4-10,17H,3,11-12H2,1-2H3;2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyAUACGTPJAQFMGO-UHFFFAOYSA-N
MW774.86 g/mol
LogP6.66
Rot. Bonds7

About 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate

2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 157230253) has the molecular formula C40H36F2N2O8S2 and a molecular weight of 774.86 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID157230253
Molecular FormulaC40H36F2N2O8S2
Molecular Weight774.86 g/mol
Exact Mass774.19
IUPAC Name2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H20FNO4S.C19H16FNO4S/c1-3-27-20(24)11-23-13(2)21(16-10-14(22)8-9-18(16)23)17-12-28(25,26)19-7-5-4-6-15(17)19;1-11-19(15-10-26(24,25)17-5-3-2-4-13(15)17)14-8-12(20)6-7-16(14)21(11)9-18(22)23/h4-10,17H,3,11-12H2,1-2H3;2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyAUACGTPJAQFMGO-UHFFFAOYSA-N
XLogP6.66
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.86
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate (CID 157230253) is 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is AUACGTPJAQFMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S.C19H16FNO4S/c1-3-27-20(24)11-23-13(2)21(16-10-14(22)8-9-18(16)23)17-12-28(25,26)19-7-5-4-6-15(17)19;1-11-19(15-10-26(24,25)17-5-3-2-4-13(15)17)14-8-12(20)6-7-16(14)21(11)9-18(22)23/h4-10,17H,3,11-12H2,1-2H3;2-8,15H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 774.86 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 157230253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).