1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C22H27FN4O3 — CID 111368165

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H27FN4O3/c1-24-22(25-8-7-14-12-26-18-10-16(23)5-6-17(14)18)27-13-15-9-20(29-3)21(30-4)11-19(15)28-2/h5-6,9-12,26H,7-8,13H2,1-4H3,(H2,24,25,27)
InChIKeyIEDSEFAIKMILBL-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.24
Rot. Bonds8

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111368165) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111368165
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H27FN4O3/c1-24-22(25-8-7-14-12-26-18-10-16(23)5-6-17(14)18)27-13-15-9-20(29-3)21(30-4)11-19(15)28-2/h5-6,9-12,26H,7-8,13H2,1-4H3,(H2,24,25,27)
InChIKeyIEDSEFAIKMILBL-UHFFFAOYSA-N
XLogP3.24
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.24
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'}

Analyze 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine 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

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
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-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972911
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889098
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974115
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111368165) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is IEDSEFAIKMILBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-24-22(25-8-7-14-12-26-18-10-16(23)5-6-17(14)18)27-13-15-9-20(29-3)21(30-4)11-19(15)28-2/h5-6,9-12,26H,7-8,13H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 414.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111368165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).