1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C20H28F3IN4 — CID 111984168

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 111984168) has the molecular formula C20H28F3IN4 and a molecular weight of 508.37 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
• PubChem CID: 111984168
• Molecular Formula: C20H28F3IN4
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCCC(C(F)(F)F)C1.I
• InChI: InChI=1S/C20H27F3N4.HI/c1-24-19(27-16-8-4-7-15(12-16)20(21,22)23)25-11-5-6-14-13-26-18-10-3-2-9-17(14)18;/h2-3,9-10,13,15-16,26H,4-8,11-12H2,1H3,(H2,24,25,27);1H
• InChIKey: WMQWAJDNTGFHRZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 52.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 111984168) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCCC(C(F)(F)F)C1.I.

What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

The InChIKey is WMQWAJDNTGFHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4.HI/c1-24-19(27-16-8-4-7-15(12-16)20(21,22)23)25-11-5-6-14-13-26-18-10-3-2-9-17(14)18;/h2-3,9-10,13,15-16,26H,4-8,11-12H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111984168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).