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

C26H28F3N3O5S — CID 86641497

IUPAC[5-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3S.C2HF3O2/c1-17-10-13-26(14-11-17)24(28)18-7-8-22-20(15-18)21-16-25-12-9-23(21)27(22)31(29,30)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,15,17,25H,9-14,16H2,1H3;(H,6,7)
InChIKeyLILYPEYBNDQRHH-UHFFFAOYSA-N
MW551.59 g/mol
LogP4.03
Rot. Bonds3

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

[5-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641497) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-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-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID86641497
Molecular FormulaC26H28F3N3O5S
Molecular Weight551.59 g/mol
Exact Mass551.17
IUPAC Name[5-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3S.C2HF3O2/c1-17-10-13-26(14-11-17)24(28)18-7-8-22-20(15-18)21-16-25-12-9-23(21)27(22)31(29,30)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,15,17,25H,9-14,16H2,1H3;(H,6,7)
InChIKeyLILYPEYBNDQRHH-UHFFFAOYSA-N
XLogP4.03
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-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-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641497) is [5-(benzenesulfonyl)-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-(benzenesulfonyl)-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-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [5-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LILYPEYBNDQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.C2HF3O2/c1-17-10-13-26(14-11-17)24(28)18-7-8-22-20(15-18)21-16-25-12-9-23(21)27(22)31(29,30)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,15,17,25H,9-14,16H2,1H3;(H,6,7).
What are the key properties of [5-(benzenesulfonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[5-(benzenesulfonyl)-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 551.59 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-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 86641497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).