N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H25F4N5 — CID 109377005

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H25F4N5/c1-13(19(21,22)23)27-7-9-28(10-8-27)18(24-2)25-6-5-14-12-26-17-4-3-15(20)11-16(14)17/h3-4,11-13,26H,5-10H2,1-2H3,(H,24,25)
InChIKeyNASKLDLDMMAXFC-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.99
Rot. Bonds4

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377005) has the molecular formula C19H25F4N5 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377005
Molecular FormulaC19H25F4N5
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H25F4N5/c1-13(19(21,22)23)27-7-9-28(10-8-27)18(24-2)25-6-5-14-12-26-17-4-3-15(20)11-16(14)17/h3-4,11-13,26H,5-10H2,1-2H3,(H,24,25)
InChIKeyNASKLDLDMMAXFC-UHFFFAOYSA-N
XLogP2.99
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111973438
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663
ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164479
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972581
N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376638

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377005) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is NASKLDLDMMAXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N5/c1-13(19(21,22)23)27-7-9-28(10-8-27)18(24-2)25-6-5-14-12-26-17-4-3-15(20)11-16(14)17/h3-4,11-13,26H,5-10H2,1-2H3,(H,24,25).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 399.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).