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

C22H26F3N3O3S — CID 143296516

IUPAC[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C22H26F3N3O3S/c1-2-32-28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-31-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3
InChIKeyUQJODXWZHNHNPN-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.76
Rot. Bonds5

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

[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 143296516) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is [1-(5-ethylsulfanyl-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-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID143296516
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
InChIInChI=1S/C22H26F3N3O3S/c1-2-32-28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-31-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3
InChIKeyUQJODXWZHNHNPN-UHFFFAOYSA-N
XLogP3.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Unii-4L8EG56vda
CID 24894028
ethyl 1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxylate
CID 4986202
2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]-1H-indole-5-carboxamide
CID 20939971
8-[(4-methylpiperidin-1-yl)carbonyl]-5-(propylsulfonyl)-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11853349
8-[(4-methylpiperidin-1-yl)carbonyl]-5-(propylsulfonyl)-2-(tetrahydrofuran-3-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11853588
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11853590
8-[(4-methylpiperidin-1-yl)carbonyl]-5-(methylsulfonyl)-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11853591
(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11853844
5-allyl-8-[(4-methylpiperidin-1-yl)carbonyl]-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11854098
8-[(4-methylpiperidin-1-yl)carbonyl]-5-propyl-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11856745
1-Benzyl-2,3-dimethyl-N-[3-(morpholin-4-YL)propyl]-1H-indole-5-carboxamide
CID 20940135
1-[(4-Fluorophenyl)methyl]-2,3-dimethyl-N-[2-(morpholin-4-YL)ethyl]-1H-indole-5-carboxamide
CID 20940221

Frequently Asked Questions

What is the IUPAC name of [1-(5-ethylsulfanyl-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-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (CID 143296516) is [1-(5-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is CCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.
What is the InChIKey of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is UQJODXWZHNHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-2-32-28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-31-21(30)22(23,24)25/h3-4,11,14,26H,2,5-10,12-13H2,1H3.
What are the key properties of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 469.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 143296516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).