2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

C20H25ClIN5 — CID 111341050

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C20H24ClN5.HI/c1-2-22-20(25-15-16-8-9-19(21)24-14-16)23-11-5-12-26-13-10-17-6-3-4-7-18(17)26;/h3-4,6-10,13-14H,2,5,11-12,15H2,1H3,(H2,22,23,25);1H
InChIKeyVFYPWXHLJOUDDE-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.45
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111341050) has the molecular formula C20H25ClIN5 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111341050
Molecular FormulaC20H25ClIN5
Molecular Weight497.81 g/mol
Exact Mass497.08
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C20H24ClN5.HI/c1-2-22-20(25-15-16-8-9-19(21)24-14-16)23-11-5-12-26-13-10-17-6-3-4-7-18(17)26;/h3-4,6-10,13-14H,2,5,11-12,15H2,1H3,(H2,22,23,25);1H
InChIKeyVFYPWXHLJOUDDE-UHFFFAOYSA-N
XLogP4.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111341502
1-ethyl-3-(3-indol-1-ylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111341801
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111785280
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111341128
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585281

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (CID 111341050) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VFYPWXHLJOUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5.HI/c1-2-22-20(25-15-16-8-9-19(21)24-14-16)23-11-5-12-26-13-10-17-6-3-4-7-18(17)26;/h3-4,6-10,13-14H,2,5,11-12,15H2,1H3,(H2,22,23,25);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.81 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111341050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).