1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C25H26FN5O2 — CID 111973456

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(Oc2ccc(OC)cc2)nc1
InChIInChI=1S/C25H26FN5O2/c1-27-25(28-12-11-18-16-29-23-9-4-19(26)13-22(18)23)31-15-17-3-10-24(30-14-17)33-21-7-5-20(32-2)6-8-21/h3-10,13-14,16,29H,11-12,15H2,1-2H3,(H2,27,28,31)
InChIKeyNDXFETVDZOEFMJ-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.41
Rot. Bonds8

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111973456) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111973456
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(Oc2ccc(OC)cc2)nc1
InChIInChI=1S/C25H26FN5O2/c1-27-25(28-12-11-18-16-29-23-9-4-19(26)13-22(18)23)31-15-17-3-10-24(30-14-17)33-21-7-5-20(32-2)6-8-21/h3-10,13-14,16,29H,11-12,15H2,1-2H3,(H2,27,28,31)
InChIKeyNDXFETVDZOEFMJ-UHFFFAOYSA-N
XLogP4.41
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.41
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

1-[2-(1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110995399
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972435
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111972956
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111362535
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111973300
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111973458
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972610
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111973457
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111973456) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(Oc2ccc(OC)cc2)nc1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is NDXFETVDZOEFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-27-25(28-12-11-18-16-29-23-9-4-19(26)13-22(18)23)31-15-17-3-10-24(30-14-17)33-21-7-5-20(32-2)6-8-21/h3-10,13-14,16,29H,11-12,15H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 447.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111973456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).