1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate

C21H20F4N2O5S — CID 68716764

IUPAC1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
SMILESCOc1c(F)cc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C21H20F4N2O5S/c1-13(32-20(28)21(23,24)25)26(2)12-16-15-9-10-27(18(15)11-17(22)19(16)31-3)33(29,30)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3
InChIKeyLVLHXKMVSCRLIY-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.91
Rot. Bonds7

About 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate

1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate (PubChem CID 68716764) has the molecular formula C21H20F4N2O5S and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
PubChem CID68716764
Molecular FormulaC21H20F4N2O5S
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
SMILESCOc1c(F)cc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C21H20F4N2O5S/c1-13(32-20(28)21(23,24)25)26(2)12-16-15-9-10-27(18(15)11-17(22)19(16)31-3)33(29,30)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3
InChIKeyLVLHXKMVSCRLIY-UHFFFAOYSA-N
XLogP3.91
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate (CID 68716764) is 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate is COc1c(F)cc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C(C)OC(=O)C(F)(F)F.
What is the InChIKey of 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is LVLHXKMVSCRLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5S/c1-13(32-20(28)21(23,24)25)26(2)12-16-15-9-10-27(18(15)11-17(22)19(16)31-3)33(29,30)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate?
1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 488.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 68716764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).