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

C26H34IN5O — CID 111974401

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

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111974401) has the molecular formula C26H34IN5O and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111974401
• Molecular Formula: C26H34IN5O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C26H33N5O.HI/c1-3-27-26(28-13-12-21-17-29-24-15-19(2)10-11-23(21)24)30-16-20-7-4-5-8-22(20)18-31-14-6-9-25(31)32;/h4-5,7-8,10-11,15,17,29H,3,6,9,12-14,16,18H2,1-2H3,(H2,27,28,30);1H
• InChIKey: PJRUNYKYCSEEPW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111974401) is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCc1c[nH]c2cc(C)ccc12.I.

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

The InChIKey is PJRUNYKYCSEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.HI/c1-3-27-26(28-13-12-21-17-29-24-15-19(2)10-11-23(21)24)30-16-20-7-4-5-8-22(20)18-31-14-6-9-25(31)32;/h4-5,7-8,10-11,15,17,29H,3,6,9,12-14,16,18H2,1-2H3,(H2,27,28,30);1H.

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

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 4.51, 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-(6-methyl-1H-indol-3-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111974401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).