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

C23H30F3N3O5S — CID 86641490

IUPAC(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3S.C2HF3O2/c1-3-12-28(26,27)24-19-5-4-16(21(25)23-10-7-15(2)8-11-23)13-17(19)18-14-22-9-6-20(18)24;3-2(4,5)1(6)7/h4-5,13,15,22H,3,6-12,14H2,1-2H3;(H,6,7)
InChIKeyRUXCJXLJFGJTRH-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.38
Rot. Bonds4

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

(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641490) has the molecular formula C23H30F3N3O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID86641490
Molecular FormulaC23H30F3N3O5S
Molecular Weight517.57 g/mol
Exact Mass517.19
IUPAC Name(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3S.C2HF3O2/c1-3-12-28(26,27)24-19-5-4-16(21(25)23-10-7-15(2)8-11-23)13-17(19)18-14-22-9-6-20(18)24;3-2(4,5)1(6)7/h4-5,13,15,22H,3,6-12,14H2,1-2H3;(H,6,7)
InChIKeyRUXCJXLJFGJTRH-UHFFFAOYSA-N
XLogP3.38
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641490) is (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RUXCJXLJFGJTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.C2HF3O2/c1-3-12-28(26,27)24-19-5-4-16(21(25)23-10-7-15(2)8-11-23)13-17(19)18-14-22-9-6-20(18)24;3-2(4,5)1(6)7/h4-5,13,15,22H,3,6-12,14H2,1-2H3;(H,6,7).
What are the key properties of (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid?
(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 517.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).