1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H34N4O4S — CID 111409845

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409845) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111409845
• Molecular Formula: C21H34N4O4S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.23
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCOCC1CCCO1)NCCS(=O)(=O)N1CCc2ccccc21
• InChI: InChI=1S/C21H34N4O4S/c1-2-22-21(23-11-6-14-28-17-19-8-5-15-29-19)24-12-16-30(26,27)25-13-10-18-7-3-4-9-20(18)25/h3-4,7,9,19H,2,5-6,8,10-17H2,1H3,(H2,22,23,24)
• InChIKey: WZDSCEYDGRVDHV-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409845) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCCO1)NCCS(=O)(=O)N1CCc2ccccc21.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is WZDSCEYDGRVDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-2-22-21(23-11-6-14-28-17-19-8-5-15-29-19)24-12-16-30(26,27)25-13-10-18-7-3-4-9-20(18)25/h3-4,7,9,19H,2,5-6,8,10-17H2,1H3,(H2,22,23,24).

What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 438.59 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 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-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).