[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate

C23H24F3N3O5S — CID 140523139

IUPAC[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc2c(cc(OC(=O)C(F)(F)F)n2S(=O)(=O)c2ccccc2)c1CN1CCNCC1
InChIInChI=1S/C23H24F3N3O5S/c1-2-33-20-9-8-19-17(18(20)15-28-12-10-27-11-13-28)14-21(34-22(30)23(24,25)26)29(19)35(31,32)16-6-4-3-5-7-16/h3-9,14,27H,2,10-13,15H2,1H3
InChIKeyDOTASXXFRPJKJQ-UHFFFAOYSA-N
MW511.52 g/mol
LogP3.15
Rot. Bonds7

About [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate

[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140523139) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
PubChem CID140523139
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Name[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc2c(cc(OC(=O)C(F)(F)F)n2S(=O)(=O)c2ccccc2)c1CN1CCNCC1
InChIInChI=1S/C23H24F3N3O5S/c1-2-33-20-9-8-19-17(18(20)15-28-12-10-27-11-13-28)14-21(34-22(30)23(24,25)26)29(19)35(31,32)16-6-4-3-5-7-16/h3-9,14,27H,2,10-13,15H2,1H3
InChIKeyDOTASXXFRPJKJQ-UHFFFAOYSA-N
XLogP3.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate (CID 140523139) is [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate is CCOc1ccc2c(cc(OC(=O)C(F)(F)F)n2S(=O)(=O)c2ccccc2)c1CN1CCNCC1.
What is the InChIKey of [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is DOTASXXFRPJKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S/c1-2-33-20-9-8-19-17(18(20)15-28-12-10-27-11-13-28)14-21(34-22(30)23(24,25)26)29(19)35(31,32)16-6-4-3-5-7-16/h3-9,14,27H,2,10-13,15H2,1H3.
What are the key properties of [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate?
[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 511.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140523139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).