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

C21H26N4O3S — CID 111833965

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N4O3S/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)
InChIKeyPTAYBQVUMGXPET-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.36
Rot. Bonds8

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111833965) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111833965
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N4O3S/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)
InChIKeyPTAYBQVUMGXPET-UHFFFAOYSA-N
XLogP2.36
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.36
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'}

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111833964
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]-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-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111833965) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is C/N=C(\NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is PTAYBQVUMGXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/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).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 414.53 g/mol, XLogP of 2.36, 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 is sourced from PubChem (CID 111833965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).