1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C23H31FIN5S — CID 111973523

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111973523) has the molecular formula C23H31FIN5S and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111973523
• Molecular Formula: C23H31FIN5S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(Cc2cccs2)CC1.I
• InChI: InChI=1S/C23H30FN5S.HI/c1-25-23(26-9-6-18-15-27-22-5-4-19(24)13-21(18)22)28-14-17-7-10-29(11-8-17)16-20-3-2-12-30-20;/h2-5,12-13,15,17,27H,6-11,14,16H2,1H3,(H2,25,26,28);1H
• InChIKey: IIBBHOJBIYZBAR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111973523) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(Cc2cccs2)CC1.I.

What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is IIBBHOJBIYZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5S.HI/c1-25-23(26-9-6-18-15-27-22-5-4-19(24)13-21(18)22)28-14-17-7-10-29(11-8-17)16-20-3-2-12-30-20;/h2-5,12-13,15,17,27H,6-11,14,16H2,1H3,(H2,25,26,28);1H.

What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).