1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H25N5O2S — CID 7649009

About 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7649009) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 7649009
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: CCOCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccncc1
• InChI: InChI=1S/C22H25N5O2S/c1-2-29-15-5-13-27-21(18-8-11-23-12-9-18)24-25-22(27)30-16-20(28)26-14-10-17-6-3-4-7-19(17)26/h3-4,6-9,11-12H,2,5,10,13-16H2,1H3
• InChIKey: YNEUXRMLLKSKMS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7649009) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccncc1.

What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is YNEUXRMLLKSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-29-15-5-13-27-21(18-8-11-23-12-9-18)24-25-22(27)30-16-20(28)26-14-10-17-6-3-4-7-19(17)26/h3-4,6-9,11-12H,2,5,10,13-16H2,1H3.

What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7649009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).