2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine

C17H26N4O2S — CID 111973790

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C17H26N4O2S/c1-13-5-6-15-14(12-21-16(15)11-13)7-9-20-17(18-2)19-8-4-10-24(3,22)23/h5-6,11-12,21H,4,7-10H2,1-3H3,(H2,18,19,20)
InChIKeyMLCMJOCWFRUJQK-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.62
Rot. Bonds7

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111973790) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111973790
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C17H26N4O2S/c1-13-5-6-15-14(12-21-16(15)11-13)7-9-20-17(18-2)19-8-4-10-24(3,22)23/h5-6,11-12,21H,4,7-10H2,1-3H3,(H2,18,19,20)
InChIKeyMLCMJOCWFRUJQK-UHFFFAOYSA-N
XLogP1.62
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
1-(3-cyclopentyloxypropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974437
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111384373
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111973918
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111635124
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine (CID 111973790) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is MLCMJOCWFRUJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13-5-6-15-14(12-21-16(15)11-13)7-9-20-17(18-2)19-8-4-10-24(3,22)23/h5-6,11-12,21H,4,7-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 350.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).