diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate

C25H26N4O6S — CID 4253347

About diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate

diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate (PubChem CID 4253347) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
• PubChem CID: 4253347
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
• SMILES: CCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC)C(=O)OCC
• InChI: InChI=1S/C25H26N4O6S/c1-5-34-23(30)21(24(31)35-6-2)36-25-28-27-22(17-14-26-18-10-8-7-9-16(17)18)29(25)19-13-15(32-3)11-12-20(19)33-4/h7-14,21,26H,5-6H2,1-4H3
• InChIKey: CTKARFNXXUMQGX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 117.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?

The IUPAC name of diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate (CID 4253347) is diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate.

What is the SMILES notation for diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?

The canonical SMILES for diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate is CCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC)C(=O)OCC.

What is the InChIKey of diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?

The InChIKey is CTKARFNXXUMQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-5-34-23(30)21(24(31)35-6-2)36-25-28-27-22(17-14-26-18-10-8-7-9-16(17)18)29(25)19-13-15(32-3)11-12-20(19)33-4/h7-14,21,26H,5-6H2,1-4H3.

What are the key properties of diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate?

diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate has a molecular weight of 510.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate is sourced from PubChem (CID 4253347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).