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

C40H32F2N2O8S2 — CID 158471529

IUPAC2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18FNO4S.C19H14FNO4S/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/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,22,23)
InChIKeyHGKDWBPJSYDGJU-UHFFFAOYSA-N
MW770.83 g/mol
LogP7.18
Rot. Bonds7

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

2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 158471529) has the molecular formula C40H32F2N2O8S2 and a molecular weight of 770.83 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID158471529
Molecular FormulaC40H32F2N2O8S2
Molecular Weight770.83 g/mol
Exact Mass770.16
IUPAC Name2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18FNO4S.C19H14FNO4S/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/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,22,23)
InChIKeyHGKDWBPJSYDGJU-UHFFFAOYSA-N
XLogP7.18
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate (CID 158471529) is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc21.Cc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is HGKDWBPJSYDGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S.C19H14FNO4S/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/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate?
2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 770.83 g/mol, XLogP of 7.18, 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-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 158471529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).