trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate

C21H24F3N3O5S — CID 68591841

IUPACtrifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C(=O)OC(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-14(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-13(7-10-26)20(29)32-21(22,23)24/h3-4,11,13,25H,2,5-10,12H2,1H3
InChIKeyYPJBOYXAGRUWHF-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.40
Rot. Bonds4

About trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate

trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate (PubChem CID 68591841) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate
PubChem CID68591841
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Nametrifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C(=O)OC(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-14(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-13(7-10-26)20(29)32-21(22,23)24/h3-4,11,13,25H,2,5-10,12H2,1H3
InChIKeyYPJBOYXAGRUWHF-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate?
The IUPAC name of trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate (CID 68591841) is trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C(=O)OC(F)(F)F)CC4)ccc31)CNCC2.
What is the InChIKey of trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate?
The InChIKey is YPJBOYXAGRUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-2-33(30,31)27-17-4-3-14(11-15(17)16-12-25-8-5-18(16)27)19(28)26-9-6-13(7-10-26)20(29)32-21(22,23)24/h3-4,11,13,25H,2,5-10,12H2,1H3.
What are the key properties of trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate?
trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 68591841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).