[5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone

C22H23N3O4S — CID 131671659

About [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone

[5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone (PubChem CID 131671659) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone
• PubChem CID: 131671659
• Molecular Formula: C22H23N3O4S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.14
• IUPAC Name: [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone
• SMILES: O=C(c1cc2ccccc2[nH]1)N1CC2(C1)C(COCc1ccccn1)CCS2(=O)=O
• InChI: InChI=1S/C22H23N3O4S/c26-21(20-11-16-5-1-2-7-19(16)24-20)25-14-22(15-25)17(8-10-30(22,27)28)12-29-13-18-6-3-4-9-23-18/h1-7,9,11,17,24H,8,10,12-15H2
• InChIKey: MLHVJQCDMXLZJT-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone (CID 131671659) is [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone.

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

The canonical SMILES for [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CC2(C1)C(COCc1ccccn1)CCS2(=O)=O.

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

The InChIKey is MLHVJQCDMXLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-21(20-11-16-5-1-2-7-19(16)24-20)25-14-22(15-25)17(8-10-30(22,27)28)12-29-13-18-6-3-4-9-23-18/h1-7,9,11,17,24H,8,10,12-15H2.

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

[5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone has a molecular weight of 425.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 131671659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).