ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate

C28H28ClN5O4 — CID 141481497

About ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate

ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate (PubChem CID 141481497) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate
• PubChem CID: 141481497
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate
• SMILES: CCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2c(ccn2-c2ccccc2-c2noc(=O)[nH]2)c1
• InChI: InChI=1S/C28H28ClN5O4/c1-3-5-6-11-23-30-25(29)24(27(35)37-4-2)34(23)17-18-12-13-21-19(16-18)14-15-33(21)22-10-8-7-9-20(22)26-31-28(36)38-32-26/h7-10,12-16H,3-6,11,17H2,1-2H3,(H,31,32,36)
• InChIKey: UFXDHYYQPFEVBG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate?

The IUPAC name of ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate (CID 141481497) is ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate?

The canonical SMILES for ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate is CCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2c(ccn2-c2ccccc2-c2noc(=O)[nH]2)c1.

What is the InChIKey of ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate?

The InChIKey is UFXDHYYQPFEVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-3-5-6-11-23-30-25(29)24(27(35)37-4-2)34(23)17-18-12-13-21-19(16-18)14-15-33(21)22-10-8-7-9-20(22)26-31-28(36)38-32-26/h7-10,12-16H,3-6,11,17H2,1-2H3,(H,31,32,36).

What are the key properties of ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate?

ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate is sourced from PubChem (CID 141481497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).