1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C23H25FN6 — CID 111972188

IUPAC1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H25FN6/c1-2-25-23(26-12-10-18-16-27-22-9-6-19(24)14-21(18)22)28-15-17-4-7-20(8-5-17)30-13-3-11-29-30/h3-9,11,13-14,16,27H,2,10,12,15H2,1H3,(H2,25,26,28)
InChIKeyZNJREONXRKFIDM-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111972188) has the molecular formula C23H25FN6 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111972188
Molecular FormulaC23H25FN6
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H25FN6/c1-2-25-23(26-12-10-18-16-27-22-9-6-19(24)14-21(18)22)28-15-17-4-7-20(8-5-17)30-13-3-11-29-30/h3-9,11,13-14,16,27H,2,10,12,15H2,1H3,(H2,25,26,28)
InChIKeyZNJREONXRKFIDM-UHFFFAOYSA-N
XLogP3.79
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.79
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'}

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Related Compounds

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111888787
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111973068
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111972548
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111972554
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-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111972921
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111888012
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111340619
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111972188) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is ZNJREONXRKFIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6/c1-2-25-23(26-12-10-18-16-27-22-9-6-19(24)14-21(18)22)28-15-17-4-7-20(8-5-17)30-13-3-11-29-30/h3-9,11,13-14,16,27H,2,10,12,15H2,1H3,(H2,25,26,28).
What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 404.49 g/mol, XLogP of 3.79, 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-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111972188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).