1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C24H30FN5O — CID 111973292

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C24H30FN5O/c1-26-24(27-9-8-20-16-28-23-7-6-21(25)14-22(20)23)29-15-18-2-4-19(5-3-18)17-30-10-12-31-13-11-30/h2-7,14,16,28H,8-13,15,17H2,1H3,(H2,26,27,29)
InChIKeyXVONYSRIWFPASJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.05
Rot. Bonds7

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111973292) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111973292
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C24H30FN5O/c1-26-24(27-9-8-20-16-28-23-7-6-21(25)14-22(20)23)29-15-18-2-4-19(5-3-18)17-30-10-12-31-13-11-30/h2-7,14,16,28H,8-13,15,17H2,1H3,(H2,26,27,29)
InChIKeyXVONYSRIWFPASJ-UHFFFAOYSA-N
XLogP3.05
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.05
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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111788775
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111972570
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111972554
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374245
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374244
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111972722
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111973473
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786323
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111973292) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is XVONYSRIWFPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-26-24(27-9-8-20-16-28-23-7-6-21(25)14-22(20)23)29-15-18-2-4-19(5-3-18)17-30-10-12-31-13-11-30/h2-7,14,16,28H,8-13,15,17H2,1H3,(H2,26,27,29).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 423.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111973292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).