1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C19H22FIN4 — CID 111802087

IUPAC1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCc2c[nH]c3ccc(F)cc23)c1.I
InChIInChI=1S/C19H21FN4.HI/c1-2-13-4-3-5-16(10-13)24-19(21)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h3-7,10-12,23H,2,8-9H2,1H3,(H3,21,22,24);1H
InChIKeyXWDBXPDBBUCIOQ-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.46
Rot. Bonds5

About 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111802087) has the molecular formula C19H22FIN4 and a molecular weight of 452.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111802087
Molecular FormulaC19H22FIN4
Molecular Weight452.32 g/mol
Exact Mass452.09
IUPAC Name1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCc2c[nH]c3ccc(F)cc23)c1.I
InChIInChI=1S/C19H21FN4.HI/c1-2-13-4-3-5-16(10-13)24-19(21)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h3-7,10-12,23H,2,8-9H2,1H3,(H3,21,22,24);1H
InChIKeyXWDBXPDBBUCIOQ-UHFFFAOYSA-N
XLogP4.46
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.46
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-(3-ethylphenyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111806426
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111424482
1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024620
2-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111024578
2-[2-(6-methyl-1H-indol-3-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111092490
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
1-(4-ethylphenyl)-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111806445
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089416
1-(3-methoxyphenyl)-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111092485
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hexylguanidine
CID 111802162
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111802087) is 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCc2c[nH]c3ccc(F)cc23)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XWDBXPDBBUCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4.HI/c1-2-13-4-3-5-16(10-13)24-19(21)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h3-7,10-12,23H,2,8-9H2,1H3,(H3,21,22,24);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 452.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111802087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).