1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C21H21FN4O — CID 111887999

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc2ccccc2o1
InChIInChI=1S/C21H21FN4O/c1-23-21(26-13-17-10-14-4-2-3-5-20(14)27-17)24-9-8-15-12-25-19-11-16(22)6-7-18(15)19/h2-7,10-12,25H,8-9,13H2,1H3,(H2,23,24,26)
InChIKeyLBKLPWXAAUVAIM-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.96
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111887999) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111887999
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc2ccccc2o1
InChIInChI=1S/C21H21FN4O/c1-23-21(26-13-17-10-14-4-2-3-5-20(14)27-17)24-9-8-15-12-25-19-11-16(22)6-7-18(15)19/h2-7,10-12,25H,8-9,13H2,1H3,(H2,23,24,26)
InChIKeyLBKLPWXAAUVAIM-UHFFFAOYSA-N
XLogP3.96
TPSA65.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.96
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'}

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Related Compounds

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374244
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374245
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601881
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111887684
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889098
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111887999) is 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is LBKLPWXAAUVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-23-21(26-13-17-10-14-4-2-3-5-20(14)27-17)24-9-8-15-12-25-19-11-16(22)6-7-18(15)19/h2-7,10-12,25H,8-9,13H2,1H3,(H2,23,24,26).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 364.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111887999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).