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

C24H27F6N3O7S — CID 131739643

IUPAC[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,14,26H,2,5-10,12-13H2,1H3;(H,6,7)
InChIKeyZYVNYXKGGDHPIG-UHFFFAOYSA-N
MW615.55 g/mol
LogP3.08
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;2,2,2-trifluoroacetic acid

[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 131739643) has the molecular formula C24H27F6N3O7S and a molecular weight of 615.55 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID131739643
Molecular FormulaC24H27F6N3O7S
Molecular Weight615.55 g/mol
Exact Mass615.15
IUPAC Name[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,14,26H,2,5-10,12-13H2,1H3;(H,6,7)
InChIKeyZYVNYXKGGDHPIG-UHFFFAOYSA-N
XLogP3.08
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 59315901
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
1-[8-(4-methylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl]butan-1-one
CID 59315928
5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 141155328
tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 158846976
N,N-dimethyl-8-(4-methylpiperidine-1-carbonyl)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59315922
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
CID 59315946
(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 143296310
N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59316006
N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
CID 119046128
methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
CID 59316016

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 131739643) is [1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is ZYVNYXKGGDHPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,14,26H,2,5-10,12-13H2,1H3;(H,6,7).
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;2,2,2-trifluoroacetic acid?
[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 615.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131739643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).