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

C21H32IN5O — CID 111146760

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146760) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146760
• Molecular Formula: C21H32IN5O
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.17
• IUPAC Name: 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C21H31N5O.HI/c1-3-22-21(23-11-6-14-26-13-5-9-19(26)27)24-12-10-17-15-25-18-8-4-7-16(2)20(17)18;/h4,7-8,15,25H,3,5-6,9-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: JHEMNSXHVRDRHR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146760) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCc1c[nH]c2cccc(C)c12.I.

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

The InChIKey is JHEMNSXHVRDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-3-22-21(23-11-6-14-26-13-5-9-19(26)27)24-12-10-17-15-25-18-8-4-7-16(2)20(17)18;/h4,7-8,15,25H,3,5-6,9-14H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).