[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid

C23H22F3N3O6S — CID 155861297

About [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid

[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155861297) has the molecular formula C23H22F3N3O6S and a molecular weight of 525.51 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155861297
• Molecular Formula: C23H22F3N3O6S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.12
• IUPAC Name: [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1c[nH]c2ccccc12)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O
• InChI: InChI=1S/C21H21N3O4S.C2HF3O2/c25-20(17-11-23-18-6-2-1-5-16(17)18)24-13-21(14-24)15(8-10-29(21,26)27)12-28-19-7-3-4-9-22-19;3-2(4,5)1(6)7/h1-7,9,11,15,23H,8,10,12-14H2;(H,6,7)
• InChIKey: WMAAPLLIEHGIOL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155861297) is [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1c[nH]c2ccccc12)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O.

What is the InChIKey of [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WMAAPLLIEHGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S.C2HF3O2/c25-20(17-11-23-18-6-2-1-5-16(17)18)24-13-21(14-24)15(8-10-29(21,26)27)12-28-19-7-3-4-9-22-19;3-2(4,5)1(6)7/h1-7,9,11,15,23H,8,10,12-14H2;(H,6,7).

What are the key properties of [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid?

[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 525.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).