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

C23H26FN7 — CID 111972548

IUPAC1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H26FN7/c1-3-25-23(27-9-8-18-15-28-21-6-5-19(24)12-20(18)21)30-14-17-4-7-22(29-13-17)31-11-10-26-16(31)2/h4-7,10-13,15,28H,3,8-9,14H2,1-2H3,(H2,25,27,30)
InChIKeyMJAAVRBAESPSGK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.49
Rot. Bonds7

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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111972548) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111972548
Molecular FormulaC23H26FN7
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H26FN7/c1-3-25-23(27-9-8-18-15-28-21-6-5-19(24)12-20(18)21)30-14-17-4-7-22(29-13-17)31-11-10-26-16(31)2/h4-7,10-13,15,28H,3,8-9,14H2,1-2H3,(H2,25,27,30)
InChIKeyMJAAVRBAESPSGK-UHFFFAOYSA-N
XLogP3.49
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.49
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'}

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Related Compounds

1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111973881
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111972921
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111972188
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111903100
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471642
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111972506
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111972554
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-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111972617
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111972548) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is MJAAVRBAESPSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7/c1-3-25-23(27-9-8-18-15-28-21-6-5-19(24)12-20(18)21)30-14-17-4-7-22(29-13-17)31-11-10-26-16(31)2/h4-7,10-13,15,28H,3,8-9,14H2,1-2H3,(H2,25,27,30).
What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 419.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111972548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).