tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate

C24H21F4NO4S — CID 138662601

IUPACtert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C24H21F4NO4S/c1-13-22(18-12-34(31,32)20-8-5-14(9-16(18)20)24(26,27)28)17-10-15(25)6-7-19(17)29(13)11-21(30)33-23(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyDJDTZPISCXPXFV-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate

tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 138662601) has the molecular formula C24H21F4NO4S and a molecular weight of 495.49 g/mol. Its IUPAC name is tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID138662601
Molecular FormulaC24H21F4NO4S
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC Nametert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C24H21F4NO4S/c1-13-22(18-12-34(31,32)20-8-5-14(9-16(18)20)24(26,27)28)17-10-15(25)6-7-19(17)29(13)11-21(30)33-23(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyDJDTZPISCXPXFV-UHFFFAOYSA-N
XLogP5.63
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate (CID 138662601) is tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(C2=CS(=O)(=O)c3ccc(C(F)(F)F)cc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is DJDTZPISCXPXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO4S/c1-13-22(18-12-34(31,32)20-8-5-14(9-16(18)20)24(26,27)28)17-10-15(25)6-7-19(17)29(13)11-21(30)33-23(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate?
tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 495.49 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 138662601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).