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

C25H31FN4O — CID 111888791

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H31FN4O/c1-2-27-24(28-13-10-19-17-29-23-16-21(26)8-9-22(19)23)30-18-25(11-14-31-15-12-25)20-6-4-3-5-7-20/h3-9,16-17,29H,2,10-15,18H2,1H3,(H2,27,28,30)
InChIKeyVLNTWHVGIHPFFA-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.15
Rot. Bonds7

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111888791) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111888791
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H31FN4O/c1-2-27-24(28-13-10-19-17-29-23-16-21(26)8-9-22(19)23)30-18-25(11-14-31-15-12-25)20-6-4-3-5-7-20/h3-9,16-17,29H,2,10-15,18H2,1H3,(H2,27,28,30)
InChIKeyVLNTWHVGIHPFFA-UHFFFAOYSA-N
XLogP4.15
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111888124
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111887995
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111887994
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111888608
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888599
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111888445
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111888791) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is VLNTWHVGIHPFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-27-24(28-13-10-19-17-29-23-16-21(26)8-9-22(19)23)30-18-25(11-14-31-15-12-25)20-6-4-3-5-7-20/h3-9,16-17,29H,2,10-15,18H2,1H3,(H2,27,28,30).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 422.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 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-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111888791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).