2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C27H25N5O2S — CID 3474356

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3474356) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 3474356
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H25N5O2S/c1-17-18(2)28-24-14-9-19(15-23(17)24)26-30-31-27(32(26)21-7-5-4-6-8-21)35-16-25(33)29-20-10-12-22(34-3)13-11-20/h4-15,28H,16H2,1-3H3,(H,29,33)
• InChIKey: QRWBPBCAQOSPKJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3474356) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is QRWBPBCAQOSPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17-18(2)28-24-14-9-19(15-23(17)24)26-30-31-27(32(26)21-7-5-4-6-8-21)35-16-25(33)29-20-10-12-22(34-3)13-11-20/h4-15,28H,16H2,1-3H3,(H,29,33).

What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 483.60 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3474356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).