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

C22H26F3N3O5S — CID 59315978

IUPAC[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C22H26F3N3O5S/c1-2-34(31,32)28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-33-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3
InChIKeyGBXDJLPYHKNXQC-UHFFFAOYSA-N
MW501.53 g/mol
LogP2.44
Rot. Bonds5

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

[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 59315978) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 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]methyl 2,2,2-trifluoroacetate
PubChem CID59315978
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Name[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C22H26F3N3O5S/c1-2-34(31,32)28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-33-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3
InChIKeyGBXDJLPYHKNXQC-UHFFFAOYSA-N
XLogP2.44
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.44
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]methyl 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]methyl 2,2,2-trifluoroacetate (CID 59315978) is [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 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]methyl 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]methyl 2,2,2-trifluoroacetate is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=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]methyl 2,2,2-trifluoroacetate?
The InChIKey is GBXDJLPYHKNXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S/c1-2-34(31,32)28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-33-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3.
What are the key properties of [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 501.53 g/mol, XLogP of 2.44, 5 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]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 59315978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).