[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C22H20N4O4S — CID 55403604

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 55403604) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
• PubChem CID: 55403604
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
• SMILES: N#CCCn1cc(C(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)c2ccccc21
• InChI: InChI=1S/C22H20N4O4S/c23-8-4-9-25-12-17(16-5-1-2-6-18(16)25)19(27)13-30-21(29)11-15-14-31-22(24-15)26-10-3-7-20(26)28/h1-2,5-6,12,14H,3-4,7,9-11,13H2
• InChIKey: TZTJBKKVOUSFHT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 105.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?

The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 55403604) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is N#CCCn1cc(C(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)c2ccccc21.

What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?

The InChIKey is TZTJBKKVOUSFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c23-8-4-9-25-12-17(16-5-1-2-6-18(16)25)19(27)13-30-21(29)11-15-14-31-22(24-15)26-10-3-7-20(26)28/h1-2,5-6,12,14H,3-4,7,9-11,13H2.

What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55403604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).