1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C23H29FN4O2S — CID 109445911

IUPAC1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCc3cc(F)ccc3CS(C)(=O)=O)c[nH]c12
InChIInChI=1S/C23H29FN4O2S/c1-4-16-6-5-7-21-17(13-27-22(16)21)10-11-26-23(25-2)28-14-19-12-20(24)9-8-18(19)15-31(3,29)30/h5-9,12-13,27H,4,10-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyOENZVBRECWUSIY-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109445911) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109445911
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCc3cc(F)ccc3CS(C)(=O)=O)c[nH]c12
InChIInChI=1S/C23H29FN4O2S/c1-4-16-6-5-7-21-17(13-27-22(16)21)10-11-26-23(25-2)28-14-19-12-20(24)9-8-18(19)15-31(3,29)30/h5-9,12-13,27H,4,10-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyOENZVBRECWUSIY-UHFFFAOYSA-N
XLogP3.32
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111835579
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445734
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 109445355
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837140

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109445911) is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is CCc1cccc2c(CCN/C(=N/C)NCc3cc(F)ccc3CS(C)(=O)=O)c[nH]c12.
What is the InChIKey of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is OENZVBRECWUSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-4-16-6-5-7-21-17(13-27-22(16)21)10-11-26-23(25-2)28-14-19-12-20(24)9-8-18(19)15-31(3,29)30/h5-9,12-13,27H,4,10-11,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 444.58 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109445911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).