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

C19H16FNO4S — CID 138662373

IUPAC2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H16FNO4S/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/h2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyOXLKHBATJWAUCP-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.09
Rot. Bonds3

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

2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662373) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 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.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662373
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Name2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H16FNO4S/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/h2-8,15H,9-10H2,1H3,(H,22,23)
InChIKeyOXLKHBATJWAUCP-UHFFFAOYSA-N
XLogP3.09
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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?
The IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662373) is 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.
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?
The canonical SMILES for 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is 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?
The InChIKey is OXLKHBATJWAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S/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/h2-8,15H,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?
2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.09, 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-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).