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

C22H29IN4O3S — CID 111949264

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111949264) has the molecular formula C22H29IN4O3S and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111949264
• Molecular Formula: C22H29IN4O3S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCS(=O)(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C22H28N4O3S.HI/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);1H
• InChIKey: XKBHWRJZKKBPIM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	2.56
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'}, {'alert_name': 'iodine', '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;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111949264) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide.

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

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

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

The InChIKey is XKBHWRJZKKBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.HI/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);1H.

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.56, 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;hydroiodide is sourced from PubChem (CID 111949264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).