1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C24H31FN4O3 — CID 111973516

IUPAC1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H31FN4O3/c1-5-26-24(28-13-11-17-15-29-20-8-7-18(25)14-19(17)20)27-12-10-16-6-9-21(30-2)23(32-4)22(16)31-3/h6-9,14-15,29H,5,10-13H2,1-4H3,(H2,26,27,28)
InChIKeyIKMADIDNLMIUJZ-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.67
Rot. Bonds10

About 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111973516) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111973516
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H31FN4O3/c1-5-26-24(28-13-11-17-15-29-20-8-7-18(25)14-19(17)20)27-12-10-16-6-9-21(30-2)23(32-4)22(16)31-3/h6-9,14-15,29H,5,10-13H2,1-4H3,(H2,26,27,28)
InChIKeyIKMADIDNLMIUJZ-UHFFFAOYSA-N
XLogP3.67
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396202
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407300
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111788275
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111972261
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111972314
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973314
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972911
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111973516) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is IKMADIDNLMIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-5-26-24(28-13-11-17-15-29-20-8-7-18(25)14-19(17)20)27-12-10-16-6-9-21(30-2)23(32-4)22(16)31-3/h6-9,14-15,29H,5,10-13H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 442.54 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111973516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).