1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C24H27FN6 — CID 111888813

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H27FN6/c1-2-27-24(28-10-9-20-15-29-23-13-21(25)7-8-22(20)23)30-14-18-3-5-19(6-4-18)16-31-12-11-26-17-31/h3-8,11-13,15,17,29H,2,9-10,14,16H2,1H3,(H2,27,28,30)
InChIKeyWERIROGHWPHQSX-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.85
Rot. Bonds8

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111888813) has the molecular formula C24H27FN6 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111888813
Molecular FormulaC24H27FN6
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H27FN6/c1-2-27-24(28-10-9-20-15-29-23-13-21(25)7-8-22(20)23)30-14-18-3-5-19(6-4-18)16-31-12-11-26-17-31/h3-8,11-13,15,17,29H,2,9-10,14,16H2,1H3,(H2,27,28,30)
InChIKeyWERIROGHWPHQSX-UHFFFAOYSA-N
XLogP3.85
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.85
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-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974271
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111888787
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
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-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888248
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111903051
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111972188
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111888976

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111888813) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is WERIROGHWPHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6/c1-2-27-24(28-10-9-20-15-29-23-13-21(25)7-8-22(20)23)30-14-18-3-5-19(6-4-18)16-31-12-11-26-17-31/h3-8,11-13,15,17,29H,2,9-10,14,16H2,1H3,(H2,27,28,30).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 418.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111888813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).