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

C21H32FN5O — CID 111973438

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H32FN5O/c1-15(2)20(27-8-10-28-11-9-27)14-26-21(23-3)24-7-6-16-13-25-19-5-4-17(22)12-18(16)19/h4-5,12-13,15,20,25H,6-11,14H2,1-3H3,(H2,23,24,26)
InChIKeyBIKPCZILRGXKNZ-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.37
Rot. Bonds7

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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111973438) has the molecular formula C21H32FN5O and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111973438
Molecular FormulaC21H32FN5O
Molecular Weight389.52 g/mol
Exact Mass389.26
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H32FN5O/c1-15(2)20(27-8-10-28-11-9-27)14-26-21(23-3)24-7-6-16-13-25-19-5-4-17(22)12-18(16)19/h4-5,12-13,15,20,25H,6-11,14H2,1-3H3,(H2,23,24,26)
InChIKeyBIKPCZILRGXKNZ-UHFFFAOYSA-N
XLogP2.37
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.37
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-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111972570
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111973473
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283640
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111973292
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111787804
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111787805
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 110997332
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110997333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111973438) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is BIKPCZILRGXKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O/c1-15(2)20(27-8-10-28-11-9-27)14-26-21(23-3)24-7-6-16-13-25-19-5-4-17(22)12-18(16)19/h4-5,12-13,15,20,25H,6-11,14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 389.52 g/mol, XLogP of 2.37, 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-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111973438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).