(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C22H28F3N3O5S — CID 86641492

IUPAC(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3S.C2HF3O2/c1-3-27(25,26)23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23;3-2(4,5)1(6)7/h4-5,12,14,21H,3,6-11,13H2,1-2H3;(H,6,7)
InChIKeyLADKLGINDFXOSL-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.99
Rot. Bonds3

About (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641492) has the molecular formula C22H28F3N3O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID86641492
Molecular FormulaC22H28F3N3O5S
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3S.C2HF3O2/c1-3-27(25,26)23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23;3-2(4,5)1(6)7/h4-5,12,14,21H,3,6-11,13H2,1-2H3;(H,6,7)
InChIKeyLADKLGINDFXOSL-UHFFFAOYSA-N
XLogP2.99
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Unii-4L8EG56vda
CID 24894028
N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-bis(2-methylpropyl)-1H-indole-5-carboxamide
CID 10258643
(2-Allyl-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443423
(4-(Ethylsulfonyl)-2-isopropyl-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443425
(4-(Ethylsulfonyl)-2-propyl-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443426
(2-(Cyclopropylmethyl)-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443428
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide
CID 122186512
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

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641492) is (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LADKLGINDFXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.C2HF3O2/c1-3-27(25,26)23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23;3-2(4,5)1(6)7/h4-5,12,14,21H,3,6-11,13H2,1-2H3;(H,6,7).
What are the key properties of (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 503.54 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).