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

C30H27FN4O2S — CID 2427749

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

1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2427749) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2427749
• Molecular Formula: C30H27FN4O2S
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-(1-ethyl-2-phenylindol-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(-c2ccccc2)n(CC)c2ccccc12
• InChI: InChI=1S/C30H27FN4O2S/c1-3-18-35-27(19-37-23-16-14-22(31)15-17-23)32-33-30(35)38-20-26(36)28-24-12-8-9-13-25(24)34(4-2)29(28)21-10-6-5-7-11-21/h3,5-17H,1,4,18-20H2,2H3
• InChIKey: CHDXGLGMGKABFQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 61.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2427749) is 1-(1-ethyl-2-phenylindol-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-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1-ethyl-2-phenylindol-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(-c2ccccc2)n(CC)c2ccccc12.

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

The InChIKey is CHDXGLGMGKABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c1-3-18-35-27(19-37-23-16-14-22(31)15-17-23)32-33-30(35)38-20-26(36)28-24-12-8-9-13-25(24)34(4-2)29(28)21-10-6-5-7-11-21/h3,5-17H,1,4,18-20H2,2H3.

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

1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 526.64 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2427749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).