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

C19H14FNO4S — CID 138662320

IUPAC2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H14FNO4S/c1-11-19(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/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyJWARMTVUPHXIGE-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.35
Rot. Bonds3

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

2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662320) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662320
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Name2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H14FNO4S/c1-11-19(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/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyJWARMTVUPHXIGE-UHFFFAOYSA-N
XLogP3.35
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.35
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-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662320) is 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is 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?
The InChIKey is JWARMTVUPHXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4S/c1-11-19(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/h2-8,10H,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?
2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 3.35, 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-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).