1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C20H31FIN5O3S — CID 111973139

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C20H30FN5O3S.HI/c1-14-12-26(13-15(2)29-14)30(27,28)9-8-24-20(22-3)23-7-6-16-11-25-19-5-4-17(21)10-18(16)19;/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyCKNQDMCURJXUPQ-UHFFFAOYSA-N
MW567.47 g/mol
LogP2.07
Rot. Bonds7

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111973139) has the molecular formula C20H31FIN5O3S and a molecular weight of 567.47 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111973139
Molecular FormulaC20H31FIN5O3S
Molecular Weight567.47 g/mol
Exact Mass567.12
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C20H30FN5O3S.HI/c1-14-12-26(13-15(2)29-14)30(27,28)9-8-24-20(22-3)23-7-6-16-11-25-19-5-4-17(21)10-18(16)19;/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyCKNQDMCURJXUPQ-UHFFFAOYSA-N
XLogP2.07
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972419
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638625
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111972274
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111972827
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111973139) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CKNQDMCURJXUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O3S.HI/c1-14-12-26(13-15(2)29-14)30(27,28)9-8-24-20(22-3)23-7-6-16-11-25-19-5-4-17(21)10-18(16)19;/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111973139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).