1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H25FIN5O — CID 111972921

IUPAC1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C20H24FN5O.HI/c1-3-22-20(26-12-14-4-7-19(27-2)25-11-14)23-9-8-15-13-24-18-6-5-16(21)10-17(15)18;/h4-7,10-11,13,24H,3,8-9,12H2,1-2H3,(H2,22,23,26);1H
InChIKeyJJIFWBBXIMLXDV-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.63
Rot. Bonds7

About 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111972921) has the molecular formula C20H25FIN5O and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111972921
Molecular FormulaC20H25FIN5O
Molecular Weight497.36 g/mol
Exact Mass497.11
IUPAC Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C20H24FN5O.HI/c1-3-22-20(26-12-14-4-7-19(27-2)25-11-14)23-9-8-15-13-24-18-6-5-16(21)10-17(15)18;/h4-7,10-11,13,24H,3,8-9,12H2,1-2H3,(H2,22,23,26);1H
InChIKeyJJIFWBBXIMLXDV-UHFFFAOYSA-N
XLogP3.63
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973459
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111972548
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111972188
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972645
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111972617
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111972446
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110995850

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111972921) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is JJIFWBBXIMLXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.HI/c1-3-22-20(26-12-14-4-7-19(27-2)25-11-14)23-9-8-15-13-24-18-6-5-16(21)10-17(15)18;/h4-7,10-11,13,24H,3,8-9,12H2,1-2H3,(H2,22,23,26);1H.
What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 497.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111972921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).