1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H29IN4O2 — CID 111974115

About 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111974115) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111974115
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(OC)c1OC.I
• InChI: InChI=1S/C22H28N4O2.HI/c1-15-8-9-18-16(13-25-19(18)12-15)10-11-24-22(23-2)26-14-17-6-5-7-20(27-3)21(17)28-4;/h5-9,12-13,25H,10-11,14H2,1-4H3,(H2,23,24,26);1H
• InChIKey: XWVPBPTXIJRKTD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	4.02
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-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111974115) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(OC)c1OC.I.

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

The InChIKey is XWVPBPTXIJRKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-15-8-9-18-16(13-25-19(18)12-15)10-11-24-22(23-2)26-14-17-6-5-7-20(27-3)21(17)28-4;/h5-9,12-13,25H,10-11,14H2,1-4H3,(H2,23,24,26);1H.

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

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111974115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).