1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C20H31FIN5 — CID 111888170

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCC1CCN(C)CC1.I
InChIInChI=1S/C20H30FN5.HI/c1-22-20(23-9-5-15-7-11-26(2)12-8-15)24-10-6-16-14-25-19-13-17(21)3-4-18(16)19;/h3-4,13-15,25H,5-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyVTYJUGCBGHWENR-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.36
Rot. Bonds6

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888170) has the molecular formula C20H31FIN5 and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111888170
Molecular FormulaC20H31FIN5
Molecular Weight487.41 g/mol
Exact Mass487.16
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCC1CCN(C)CC1.I
InChIInChI=1S/C20H30FN5.HI/c1-22-20(23-9-5-15-7-11-26(2)12-8-15)24-10-6-16-14-25-19-13-17(21)3-4-18(16)19;/h3-4,13-15,25H,5-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyVTYJUGCBGHWENR-UHFFFAOYSA-N
XLogP3.36
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111228745
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888693
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111566957
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111888750
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111887700
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111887912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111888170) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCC1CCN(C)CC1.I.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VTYJUGCBGHWENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5.HI/c1-22-20(23-9-5-15-7-11-26(2)12-8-15)24-10-6-16-14-25-19-13-17(21)3-4-18(16)19;/h3-4,13-15,25H,5-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).