2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine

C22H28N4O3S — CID 111949265

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine (PubChem CID 111949265) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine
• PubChem CID: 111949265
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCS(=O)(=O)N1CCc2ccccc21
• InChI: InChI=1S/C22H28N4O3S/c1-2-23-22(25-16-19-15-18-8-4-6-10-21(18)29-19)24-12-14-30(27,28)26-13-11-17-7-3-5-9-20(17)26/h3-10,19H,2,11-16H2,1H3,(H2,23,24,25)
• InChIKey: HQRLRZHJKFFWAE-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine (CID 111949265) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCS(=O)(=O)N1CCc2ccccc21.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine?

The InChIKey is HQRLRZHJKFFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-2-23-22(25-16-19-15-18-8-4-6-10-21(18)29-19)24-12-14-30(27,28)26-13-11-17-7-3-5-9-20(17)26/h3-10,19H,2,11-16H2,1H3,(H2,23,24,25).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine?

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine has a molecular weight of 428.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111949265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).