1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

C20H28N4O4S — CID 111672982

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111672982) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• PubChem CID: 111672982
• Molecular Formula: C20H28N4O4S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.18
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCS(=O)(=O)N1CCc2ccccc21
• InChI: InChI=1S/C20H28N4O4S/c1-3-21-19(23-15-20(2,25)18-9-6-13-28-18)22-11-14-29(26,27)24-12-10-16-7-4-5-8-17(16)24/h4-9,13,25H,3,10-12,14-15H2,1-2H3,(H2,21,22,23)
• InChIKey: AVZFKIAXAKKHJV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 107.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111672982) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCCS(=O)(=O)N1CCc2ccccc21.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The InChIKey is AVZFKIAXAKKHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-21-19(23-15-20(2,25)18-9-6-13-28-18)22-11-14-29(26,27)24-12-10-16-7-4-5-8-17(16)24/h4-9,13,25H,3,10-12,14-15H2,1-2H3,(H2,21,22,23).

What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 420.54 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111672982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).