ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C19H26FN5O2 — CID 111164479

IUPACethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCCc2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H26FN5O2/c1-3-27-19(26)25-10-8-24(9-11-25)18(21-2)22-7-6-14-13-23-17-12-15(20)4-5-16(14)17/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,21,22)
InChIKeyCRIBLYCMPBHFSL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.20
Rot. Bonds4

About ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164479) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164479
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Nameethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCCc2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H26FN5O2/c1-3-27-19(26)25-10-8-24(9-11-25)18(21-2)22-7-6-14-13-23-17-12-15(20)4-5-16(14)17/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,21,22)
InChIKeyCRIBLYCMPBHFSL-UHFFFAOYSA-N
XLogP2.20
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.20
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'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934410
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-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432660
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377005
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728138
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163176
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119280013
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111566957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164479) is ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C)NCCc2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is CRIBLYCMPBHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-3-27-19(26)25-10-8-24(9-11-25)18(21-2)22-7-6-14-13-23-17-12-15(20)4-5-16(14)17/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).