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

C23H31FIN5 — CID 111826716

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111826716) has the molecular formula C23H31FIN5 and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111826716
• Molecular Formula: C23H31FIN5
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C23H30FN5.HI/c1-4-25-23(26-12-11-18-15-27-22-8-6-5-7-20(18)22)28-14-17-9-10-21(24)19(13-17)16-29(2)3;/h5-10,13,15,27H,4,11-12,14,16H2,1-3H3,(H2,25,26,28);1H
• InChIKey: MMBXSRNCAZNMJF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	4.28
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 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111826716) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCc1c[nH]c2ccccc12.I.

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

The InChIKey is MMBXSRNCAZNMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5.HI/c1-4-25-23(26-12-11-18-15-27-22-8-6-5-7-20(18)22)28-14-17-9-10-21(24)19(13-17)16-29(2)3;/h5-10,13,15,27H,4,11-12,14,16H2,1-3H3,(H2,25,26,28);1H.

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 523.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111826716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).