[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C21H24F3N3O5S — CID 59315999

IUPAC[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-13(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-14(7-10-26)32-20(29)21(22,23)24/h3-4,11,14,25H,2,5-10,12H2,1H3
InChIKeyGYLQLGPYHWPBHA-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.19
Rot. Bonds4

About [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate

[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 59315999) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID59315999
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Name[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-13(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-14(7-10-26)32-20(29)21(22,23)24/h3-4,11,14,25H,2,5-10,12H2,1H3
InChIKeyGYLQLGPYHWPBHA-UHFFFAOYSA-N
XLogP2.19
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 59315999) is [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC(=O)C(F)(F)F)CC4)ccc31)CNCC2.
What is the InChIKey of [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is GYLQLGPYHWPBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-13(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-14(7-10-26)32-20(29)21(22,23)24/h3-4,11,14,25H,2,5-10,12H2,1H3.
What are the key properties of [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 487.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59315999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).