[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

C28H17Cl2N5O5S — CID 21171626

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (PubChem CID 21171626) has the molecular formula C28H17Cl2N5O5S and a molecular weight of 606.45 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
• PubChem CID: 21171626
• Molecular Formula: C28H17Cl2N5O5S
• Molecular Weight: 606.45 g/mol
• Exact Mass: 605.03
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1
• InChI: InChI=1S/C28H17Cl2N5O5S/c29-15-7-10-17(19(30)11-15)21(36)13-40-27(39)14-5-8-16(9-6-14)35-23(37)12-22(26(35)38)41-28-32-25-24(33-34-28)18-3-1-2-4-20(18)31-25/h1-11,22H,12-13H2,(H,31,32,34)
• InChIKey: VJMQOAQPBNOYSB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (CID 21171626) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The InChIKey is VJMQOAQPBNOYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2N5O5S/c29-15-7-10-17(19(30)11-15)21(36)13-40-27(39)14-5-8-16(9-6-14)35-23(37)12-22(26(35)38)41-28-32-25-24(33-34-28)18-3-1-2-4-20(18)31-25/h1-11,22H,12-13H2,(H,31,32,34).

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate has a molecular weight of 606.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).