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

C22H23FN6 — CID 111972698

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H23FN6/c1-24-22(25-10-9-17-14-26-21-8-7-18(23)11-20(17)21)27-12-16-13-28-29(15-16)19-5-3-2-4-6-19/h2-8,11,13-15,26H,9-10,12H2,1H3,(H2,24,25,27)
InChIKeyFHGBQKOMQDNXNM-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.40
Rot. Bonds6

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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111972698) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111972698
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H23FN6/c1-24-22(25-10-9-17-14-26-21-8-7-18(23)11-20(17)21)27-12-16-13-28-29(15-16)19-5-3-2-4-6-19/h2-8,11,13-15,26H,9-10,12H2,1H3,(H2,24,25,27)
InChIKeyFHGBQKOMQDNXNM-UHFFFAOYSA-N
XLogP3.40
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.40
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

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111973982
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110997300
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111972823
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111973068
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111972595
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111788616
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111972698) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FHGBQKOMQDNXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-24-22(25-10-9-17-14-26-21-8-7-18(23)11-20(17)21)27-12-16-13-28-29(15-16)19-5-3-2-4-6-19/h2-8,11,13-15,26H,9-10,12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 390.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111972698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).