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

C21H18FNO4S — CID 138662409

IUPAC2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C(C)C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18FNO4S/c1-12(17-11-28(26,27)19-6-4-3-5-15(17)19)21-13(2)23(10-20(24)25)18-8-7-14(22)9-16(18)21/h3-9,11-12H,10H2,1-2H3,(H,24,25)
InChIKeyAUTLWRBXDBACPU-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.11
Rot. Bonds4

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

2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662409) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662409
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C(C)C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18FNO4S/c1-12(17-11-28(26,27)19-6-4-3-5-15(17)19)21-13(2)23(10-20(24)25)18-8-7-14(22)9-16(18)21/h3-9,11-12H,10H2,1-2H3,(H,24,25)
InChIKeyAUTLWRBXDBACPU-UHFFFAOYSA-N
XLogP4.11
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.11
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-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662409) is 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C(C)C2=CS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is AUTLWRBXDBACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-12(17-11-28(26,27)19-6-4-3-5-15(17)19)21-13(2)23(10-20(24)25)18-8-7-14(22)9-16(18)21/h3-9,11-12H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 399.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1,1-dioxo-1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).