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

C24H28F3N5O5S — CID 86641499

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

[5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641499) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is [5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 86641499
• Molecular Formula: C24H28F3N5O5S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.18
• IUPAC Name: [5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3cn(C)cn3)CCNC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O3S.C2HF3O2/c1-15-6-9-26(10-7-15)22(28)16-3-4-19-17(11-16)18-12-23-8-5-20(18)27(19)31(29,30)21-13-25(2)14-24-21;3-2(4,5)1(6)7/h3-4,11,13-15,23H,5-10,12H2,1-2H3;(H,6,7)
• InChIKey: PSJHUGWNQYXIGY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 126.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641499) is [5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-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)c3cn(C)cn3)CCNC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of [5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is PSJHUGWNQYXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.C2HF3O2/c1-15-6-9-26(10-7-15)22(28)16-3-4-19-17(11-16)18-12-23-8-5-20(18)27(19)31(29,30)21-13-25(2)14-24-21;3-2(4,5)1(6)7/h3-4,11,13-15,23H,5-10,12H2,1-2H3;(H,6,7).

What are the key properties of [5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

[5-(1-methylimidazol-4-yl)sulfonyl-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 555.58 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1-methylimidazol-4-yl)sulfonyl-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 86641499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).