1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C20H24FIN4 — CID 111264534

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccccc1F.I
InChIInChI=1S/C20H23FN4.HI/c1-14-7-8-17-15(12-24-19(17)11-14)9-10-23-20(22-2)25-13-16-5-3-4-6-18(16)21;/h3-8,11-12,24H,9-10,13H2,1-2H3,(H2,22,23,25);1H
InChIKeyVDCHOKRNGIJHOQ-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.14
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111264534) has the molecular formula C20H24FIN4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111264534
Molecular FormulaC20H24FIN4
Molecular Weight466.34 g/mol
Exact Mass466.10
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccccc1F.I
InChIInChI=1S/C20H23FN4.HI/c1-14-7-8-17-15(12-24-19(17)11-14)9-10-23-20(22-2)25-13-16-5-3-4-6-18(16)21;/h3-8,11-12,24H,9-10,13H2,1-2H3,(H2,22,23,25);1H
InChIKeyVDCHOKRNGIJHOQ-UHFFFAOYSA-N
XLogP4.14
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974115
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974519
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247
3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111788616
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955412
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974265

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111264534) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VDCHOKRNGIJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4.HI/c1-14-7-8-17-15(12-24-19(17)11-14)9-10-23-20(22-2)25-13-16-5-3-4-6-18(16)21;/h3-8,11-12,24H,9-10,13H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).