N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C21H27FN6 — CID 111743129

IUPACN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H27FN6/c1-3-23-21(28-9-7-16(14-28)17-12-26-27(2)13-17)24-8-6-15-11-25-20-10-18(22)4-5-19(15)20/h4-5,10-13,16,25H,3,6-9,14H2,1-2H3,(H,23,24)
InChIKeyRTGXTAADAFVTCL-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.04
Rot. Bonds5

About N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743129) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743129
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC NameN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H27FN6/c1-3-23-21(28-9-7-16(14-28)17-12-26-27(2)13-17)24-8-6-15-11-25-20-10-18(22)4-5-19(15)20/h4-5,10-13,16,25H,3,6-9,14H2,1-2H3,(H,23,24)
InChIKeyRTGXTAADAFVTCL-UHFFFAOYSA-N
XLogP3.04
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.04
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'}

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Related Compounds

N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447566
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111186041
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111743125
N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436532
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743233
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743129) is N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is RTGXTAADAFVTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6/c1-3-23-21(28-9-7-16(14-28)17-12-26-27(2)13-17)24-8-6-15-11-25-20-10-18(22)4-5-19(15)20/h4-5,10-13,16,25H,3,6-9,14H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 382.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).