1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C22H26FN5O2S — CID 111888933

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111888933) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
• PubChem CID: 111888933
• Molecular Formula: C22H26FN5O2S
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.18
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCS(=O)(=O)N1CCc2ccccc21
• InChI: InChI=1S/C22H26FN5O2S/c1-24-22(25-10-8-17-15-27-20-14-18(23)6-7-19(17)20)26-11-13-31(29,30)28-12-9-16-4-2-3-5-21(16)28/h2-7,14-15,27H,8-13H2,1H3,(H2,24,25,26)
• InChIKey: XKIBSTJTIRENIZ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 89.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111888933) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCS(=O)(=O)N1CCc2ccccc21.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?

The InChIKey is XKIBSTJTIRENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-24-22(25-10-8-17-15-27-20-14-18(23)6-7-19(17)20)26-11-13-31(29,30)28-12-9-16-4-2-3-5-21(16)28/h2-7,14-15,27H,8-13H2,1H3,(H2,24,25,26).

What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 443.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111888933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).