2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C25H34IN5O — CID 111929048

About 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929048) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111929048
• Molecular Formula: C25H34IN5O
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCc3ccccc32)cc1)NCC(=O)N1CCCC1.I
• InChI: InChI=1S/C25H33N5O.HI/c1-2-26-25(28-18-24(31)29-14-5-6-15-29)27-17-20-9-11-21(12-10-20)19-30-16-13-22-7-3-4-8-23(22)30;/h3-4,7-12H,2,5-6,13-19H2,1H3,(H2,26,27,28);1H
• InChIKey: BCFDNRARCGHEPR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
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 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929048) is 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCc3ccccc32)cc1)NCC(=O)N1CCCC1.I.

What is the InChIKey of 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is BCFDNRARCGHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-2-26-25(28-18-24(31)29-14-5-6-15-29)27-17-20-9-11-21(12-10-20)19-30-16-13-22-7-3-4-8-23(22)30;/h3-4,7-12H,2,5-6,13-19H2,1H3,(H2,26,27,28);1H.

What are the key properties of 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).