N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C20H29FIN5O — CID 111728138

IUPACN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-22-20(26-7-5-17(14-26)25-8-10-27-11-9-25)23-6-4-15-13-24-19-12-16(21)2-3-18(15)19;/h2-3,12-13,17,24H,4-11,14H2,1H3,(H,22,23);1H
InChIKeyNYVNIABFGCKHIR-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.45
Rot. Bonds4

About N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111728138) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111728138
Molecular FormulaC20H29FIN5O
Molecular Weight501.39 g/mol
Exact Mass501.14
IUPAC NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-22-20(26-7-5-17(14-26)25-8-10-27-11-9-25)23-6-4-15-13-24-19-12-16(21)2-3-18(15)19;/h2-3,12-13,17,24H,4-11,14H2,1H3,(H,22,23);1H
InChIKeyNYVNIABFGCKHIR-UHFFFAOYSA-N
XLogP2.45
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725817
N-[2-(4-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726696
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145068
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
N'-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726280
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374245
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728203
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374244
ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164479
N'-methyl-N-[2-(3-methylphenyl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726240

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111728138) is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NYVNIABFGCKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-22-20(26-7-5-17(14-26)25-8-10-27-11-9-25)23-6-4-15-13-24-19-12-16(21)2-3-18(15)19;/h2-3,12-13,17,24H,4-11,14H2,1H3,(H,22,23);1H.
What are the key properties of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111728138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).