1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C21H34IN5O2S — CID 109396713

About 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109396713) has the molecular formula C21H34IN5O2S and a molecular weight of 547.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109396713
• Molecular Formula: C21H34IN5O2S
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C21H33N5O2S.HI/c1-4-22-21(25-14-17-9-12-26(13-10-17)29(3,27)28)23-11-8-18-15-24-19-7-5-6-16(2)20(18)19;/h5-7,15,17,24H,4,8-14H2,1-3H3,(H2,22,23,25);1H
• InChIKey: OQNUMKFAOCPGAR-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 89.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	2.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109396713) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1c[nH]c2cccc(C)c12.I.

What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is OQNUMKFAOCPGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S.HI/c1-4-22-21(25-14-17-9-12-26(13-10-17)29(3,27)28)23-11-8-18-15-24-19-7-5-6-16(2)20(18)19;/h5-7,15,17,24H,4,8-14H2,1-3H3,(H2,22,23,25);1H.

What are the key properties of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 547.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109396713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).