1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide

C25H33FIN5 — CID 111984252

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111984252) has the molecular formula C25H33FIN5 and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111984252
• Molecular Formula: C25H33FIN5
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C25H32FN5.HI/c1-27-25(28-14-4-5-20-17-29-24-7-3-2-6-23(20)24)30-22-12-15-31(16-13-22)18-19-8-10-21(26)11-9-19;/h2-3,6-11,17,22,29H,4-5,12-16,18H2,1H3,(H2,27,28,30);1H
• InChIKey: XIJSTEZZOGIDGN-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 55.45 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	549.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide (CID 111984252) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)cc2)CC1.I.

What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is XIJSTEZZOGIDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5.HI/c1-27-25(28-14-4-5-20-17-29-24-7-3-2-6-23(20)24)30-22-12-15-31(16-13-22)18-19-8-10-21(26)11-9-19;/h2-3,6-11,17,22,29H,4-5,12-16,18H2,1H3,(H2,27,28,30);1H.

What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111984252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).