2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C20H18FNO4S — CID 138662824

IUPAC2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H18FNO4S/c1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h2-6,10H,7-9,11H2,1H3,(H,23,24)
InChIKeyXUOXERKMQBAMNG-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.09
Rot. Bonds4

About 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662824) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662824
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H18FNO4S/c1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h2-6,10H,7-9,11H2,1H3,(H,23,24)
InChIKeyXUOXERKMQBAMNG-UHFFFAOYSA-N
XLogP3.09
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
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-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662824) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2cccc3c2S(=O)(=O)CC3)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is XUOXERKMQBAMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-12-16(9-14-4-2-3-13-7-8-27(25,26)20(13)14)17-10-15(21)5-6-18(17)22(12)11-19(23)24/h2-6,10H,7-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 387.43 g/mol, XLogP of 3.09, 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-dioxo-2,3-dihydro-1-benzothiophen-7-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).