1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C20H20FN5 — CID 111888761

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cccc(C#N)c1
InChIInChI=1S/C20H20FN5/c1-23-20(26-12-15-4-2-3-14(9-15)11-22)24-8-7-16-13-25-19-10-17(21)5-6-18(16)19/h2-6,9-10,13,25H,7-8,12H2,1H3,(H2,23,24,26)
InChIKeySFHMBGAQZCPGTB-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.09
Rot. Bonds5

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

1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111888761) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111888761
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cccc(C#N)c1
InChIInChI=1S/C20H20FN5/c1-23-20(26-12-15-4-2-3-14(9-15)11-22)24-8-7-16-13-25-19-10-17(21)5-6-18(16)19/h2-6,9-10,13,25H,7-8,12H2,1H3,(H2,23,24,26)
InChIKeySFHMBGAQZCPGTB-UHFFFAOYSA-N
XLogP3.09
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.09
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-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine 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

3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111888364
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111887712
N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111887666
N-butan-2-yl-3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111888182
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
N-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111888861
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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111888955

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111888761) is 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is SFHMBGAQZCPGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5/c1-23-20(26-12-15-4-2-3-14(9-15)11-22)24-8-7-16-13-25-19-10-17(21)5-6-18(16)19/h2-6,9-10,13,25H,7-8,12H2,1H3,(H2,23,24,26).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 349.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111888761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).