2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid

C21H18F3NO4S — CID 138662298

IUPAC2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2ccc(C(F)(F)F)cc2n1CC(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-12-17(9-13-2-5-19-14(8-13)6-7-30(19,28)29)16-4-3-15(21(22,23)24)10-18(16)25(12)11-20(26)27/h2-5,8,10H,6-7,9,11H2,1H3,(H,26,27)
InChIKeyZPVWZJAZSAAPBH-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.97
Rot. Bonds4

About 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid (PubChem CID 138662298) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid
PubChem CID138662298
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2ccc(C(F)(F)F)cc2n1CC(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-12-17(9-13-2-5-19-14(8-13)6-7-30(19,28)29)16-4-3-15(21(22,23)24)10-18(16)25(12)11-20(26)27/h2-5,8,10H,6-7,9,11H2,1H3,(H,26,27)
InChIKeyZPVWZJAZSAAPBH-UHFFFAOYSA-N
XLogP3.97
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.97
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-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid (CID 138662298) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2ccc(C(F)(F)F)cc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid?
The InChIKey is ZPVWZJAZSAAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-12-17(9-13-2-5-19-14(8-13)6-7-30(19,28)29)16-4-3-15(21(22,23)24)10-18(16)25(12)11-20(26)27/h2-5,8,10H,6-7,9,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid?
2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 3.97, 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-5-yl)methyl]-2-methyl-6-(trifluoromethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 138662298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).