1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C₂₄H₂₃FN₄O₂S — CID 2125689

About 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2125689) has the molecular formula C₂₄H₂₃FN₄O₂S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2125689
• Molecular Formula: C₂₄H₂₃FN₄O₂S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.15
• IUPAC Name: 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12
• InChI: InChI=1S/C24H23FN4O2S/c1-3-12-29-22(14-31-18-10-8-17(25)9-11-18)27-28-24(29)32-15-21(30)20-13-26-23-16(4-2)6-5-7-19(20)23/h3,5-11,13,26H,1,4,12,14-15H2,2H3
• InChIKey: SAZMKYSGKLZLPN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2125689) is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12.

What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is SAZMKYSGKLZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-3-12-29-22(14-31-18-10-8-17(25)9-11-18)27-28-24(29)32-15-21(30)20-13-26-23-16(4-2)6-5-7-19(20)23/h3,5-11,13,26H,1,4,12,14-15H2,2H3.

What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 450.54 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2125689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2125689 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.