2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C24H33IN4O2S — CID 111974393

About 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111974393) has the molecular formula C24H33IN4O2S and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111974393
• Molecular Formula: C24H33IN4O2S
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.14
• IUPAC Name: 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C24H32N4O2S.HI/c1-3-25-24(26-13-7-15-31(29,30)18-20-8-5-4-6-9-20)27-14-12-21-17-28-23-16-19(2)10-11-22(21)23;/h4-6,8-11,16-17,28H,3,7,12-15,18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: BXWNVDUXXLJNOV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111974393) is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is BXWNVDUXXLJNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S.HI/c1-3-25-24(26-13-7-15-31(29,30)18-20-8-5-4-6-9-20)27-14-12-21-17-28-23-16-19(2)10-11-22(21)23;/h4-6,8-11,16-17,28H,3,7,12-15,18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 568.53 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111974393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).