1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C24H33IN4O3 — CID 111377103

About 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377103) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111377103
• Molecular Formula: C24H33IN4O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCc1c(C)[nH]c2ccccc12.I
• InChI: InChI=1S/C24H32N4O3.HI/c1-6-25-24(26-12-11-18-16(2)28-20-10-8-7-9-19(18)20)27-15-17-13-21(29-3)23(31-5)22(14-17)30-4;/h7-10,13-14,28H,6,11-12,15H2,1-5H3,(H2,25,26,27);1H
• InChIKey: KQHFBBNEEPSSMX-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 79.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377103) is 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCc1c(C)[nH]c2ccccc12.I.

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

The InChIKey is KQHFBBNEEPSSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-6-25-24(26-12-11-18-16(2)28-20-10-8-7-9-19(18)20)27-15-17-13-21(29-3)23(31-5)22(14-17)30-4;/h7-10,13-14,28H,6,11-12,15H2,1-5H3,(H2,25,26,27);1H.

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

1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).