1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H29FIN5O — CID 111973111

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111973111) has the molecular formula C24H29FIN5O and a molecular weight of 549.43 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111973111
• Molecular Formula: C24H29FIN5O
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cccc(CN2CCCC2=O)c1.I
• InChI: InChI=1S/C24H28FN5O.HI/c1-26-24(27-10-9-19-15-28-22-8-7-20(25)13-21(19)22)29-14-17-4-2-5-18(12-17)16-30-11-3-6-23(30)31;/h2,4-5,7-8,12-13,15,28H,3,6,9-11,14,16H2,1H3,(H2,26,27,29);1H
• InChIKey: JWAVJVQHYSJEKZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	3.96
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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111973111) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cccc(CN2CCCC2=O)c1.I.

What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JWAVJVQHYSJEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O.HI/c1-26-24(27-10-9-19-15-28-22-8-7-20(25)13-21(19)22)29-14-17-4-2-5-18(12-17)16-30-11-3-6-23(30)31;/h2,4-5,7-8,12-13,15,28H,3,6,9-11,14,16H2,1H3,(H2,26,27,29);1H.

What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111973111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).