1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H26F3IN4O2 — CID 110995208

About 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110995208) has the molecular formula C22H26F3IN4O2 and a molecular weight of 562.37 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110995208
• Molecular Formula: C22H26F3IN4O2
• Molecular Weight: 562.37 g/mol
• Exact Mass: 562.11
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(OCC(F)(F)F)c(OC)c1.I
• InChI: InChI=1S/C22H25F3N4O2.HI/c1-26-21(27-10-9-16-13-28-18-6-4-3-5-17(16)18)29-12-15-7-8-19(20(11-15)30-2)31-14-22(23,24)25;/h3-8,11,13,28H,9-10,12,14H2,1-2H3,(H2,26,27,29);1H
• InChIKey: IZENHOFIHOCNNE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	4.64
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-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110995208) is 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(OCC(F)(F)F)c(OC)c1.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is IZENHOFIHOCNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2.HI/c1-26-21(27-10-9-16-13-28-18-6-4-3-5-17(16)18)29-12-15-7-8-19(20(11-15)30-2)31-14-22(23,24)25;/h3-8,11,13,28H,9-10,12,14H2,1-2H3,(H2,26,27,29);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 562.37 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110995208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).