1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C24H30FIN4O — CID 111888124

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111888124) has the molecular formula C24H30FIN4O and a molecular weight of 536.43 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111888124
• Molecular Formula: C24H30FIN4O
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccccc2)CCOCC1.I
• InChI: InChI=1S/C24H29FN4O.HI/c1-26-23(27-12-9-18-16-28-22-15-20(25)7-8-21(18)22)29-17-24(10-13-30-14-11-24)19-5-3-2-4-6-19;/h2-8,15-16,28H,9-14,17H2,1H3,(H2,26,27,29);1H
• InChIKey: XEOWPQBDKMOOIV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 61.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	4.38
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-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111888124) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccccc2)CCOCC1.I.

What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is XEOWPQBDKMOOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O.HI/c1-26-23(27-12-9-18-16-28-22-15-20(25)7-8-21(18)22)29-17-24(10-13-30-14-11-24)19-5-3-2-4-6-19;/h2-8,15-16,28H,9-14,17H2,1H3,(H2,26,27,29);1H.

What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 536.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).