[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

C26H18ClN3O5S — CID 19058442

About [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 19058442) has the molecular formula C26H18ClN3O5S and a molecular weight of 519.97 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
• PubChem CID: 19058442
• Molecular Formula: C26H18ClN3O5S
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.07
• IUPAC Name: [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
• SMILES: O=C(COC(=O)c1cccnc1SC1CC(=O)N(c2ccc3cc[nH]c3c2)C1=O)c1ccccc1Cl
• InChI: InChI=1S/C26H18ClN3O5S/c27-19-6-2-1-4-17(19)21(31)14-35-26(34)18-5-3-10-29-24(18)36-22-13-23(32)30(25(22)33)16-8-7-15-9-11-28-20(15)12-16/h1-12,22,28H,13-14H2
• InChIKey: AFEFXPKBRQFYOY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?

The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 19058442) is [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is O=C(COC(=O)c1cccnc1SC1CC(=O)N(c2ccc3cc[nH]c3c2)C1=O)c1ccccc1Cl.

What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?

The InChIKey is AFEFXPKBRQFYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O5S/c27-19-6-2-1-4-17(19)21(31)14-35-26(34)18-5-3-10-29-24(18)36-22-13-23(32)30(25(22)33)16-8-7-15-9-11-28-20(15)12-16/h1-12,22,28H,13-14H2.

What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?

[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 519.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 19058442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).