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

C21H27IN4O3S — CID 111833964

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H26N4O3S.HI/c1-22-21(23-12-11-16-15-25-20-6-4-3-5-19(16)20)24-13-14-28-17-7-9-18(10-8-17)29(2,26)27;/h3-10,15,25H,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyGVYZRYKPPJKRGS-UHFFFAOYSA-N
MW542.44 g/mol
LogP2.98
Rot. Bonds8

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111833964) has the molecular formula C21H27IN4O3S and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111833964
Molecular FormulaC21H27IN4O3S
Molecular Weight542.44 g/mol
Exact Mass542.08
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H26N4O3S.HI/c1-22-21(23-12-11-16-15-25-20-6-4-3-5-19(16)20)24-13-14-28-17-7-9-18(10-8-17)29(2,26)27;/h3-10,15,25H,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyGVYZRYKPPJKRGS-UHFFFAOYSA-N
XLogP2.98
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111833965
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110995524
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 110996065
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833040
1-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (CID 111833964) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is GVYZRYKPPJKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S.HI/c1-22-21(23-12-11-16-15-25-20-6-4-3-5-19(16)20)24-13-14-28-17-7-9-18(10-8-17)29(2,26)27;/h3-10,15,25H,11-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111833964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).