1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C25H26FN5O — CID 111888955

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H26FN5O/c1-27-25(29-13-11-19-16-30-24-14-20(26)7-10-23(19)24)31-15-18-5-8-22(9-6-18)32-17-21-4-2-3-12-28-21/h2-10,12,14,16,30H,11,13,15,17H2,1H3,(H2,27,29,31)
InChIKeySHNNEJUBAHPLFT-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.19
Rot. Bonds8

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111888955) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111888955
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H26FN5O/c1-27-25(29-13-11-19-16-30-24-14-20(26)7-10-23(19)24)31-15-18-5-8-22(9-6-18)32-17-21-4-2-3-12-28-21/h2-10,12,14,16,30H,11,13,15,17H2,1H3,(H2,27,29,31)
InChIKeySHNNEJUBAHPLFT-UHFFFAOYSA-N
XLogP4.19
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111973888
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111191536
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111887712
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111888554
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889098
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111972956
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111888955) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is SHNNEJUBAHPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-27-25(29-13-11-19-16-30-24-14-20(26)7-10-23(19)24)31-15-18-5-8-22(9-6-18)32-17-21-4-2-3-12-28-21/h2-10,12,14,16,30H,11,13,15,17H2,1H3,(H2,27,29,31).
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 431.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111888955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).