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

C19H30N4O3S — CID 111671446

IUPAC1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C19H30N4O3S/c1-4-20-19(22-10-11-26-12-13-27(3,24)25)21-9-8-16-14-23-17-7-5-6-15(2)18(16)17/h5-7,14,23H,4,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyRTOLSDJZAJDTSE-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.64
Rot. Bonds10

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111671446) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111671446
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C19H30N4O3S/c1-4-20-19(22-10-11-26-12-13-27(3,24)25)21-9-8-16-14-23-17-7-5-6-15(2)18(16)17/h5-7,14,23H,4,8-13H2,1-3H3,(H2,20,21,22)
InChIKeyRTOLSDJZAJDTSE-UHFFFAOYSA-N
XLogP1.64
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.64
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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111635179
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178735
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111355594
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629471
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109396713
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648467
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146760
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110938671
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111202119
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111512013
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109419875

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111671446) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\CCOCCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is RTOLSDJZAJDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-4-20-19(22-10-11-26-12-13-27(3,24)25)21-9-8-16-14-23-17-7-5-6-15(2)18(16)17/h5-7,14,23H,4,8-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 394.54 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111671446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).