tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

C23H34FN5O2 — CID 111972126

IUPACtert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)29-11-8-16(9-12-29)14-28-21(25-4)26-10-7-17-15-27-20-6-5-18(24)13-19(17)20/h5-6,13,15-16,27H,7-12,14H2,1-4H3,(H2,25,26,28)
InChIKeyRVKICVQHRUXEAJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111972126) has the molecular formula C23H34FN5O2 and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111972126
Molecular FormulaC23H34FN5O2
Molecular Weight431.56 g/mol
Exact Mass431.27
IUPAC Nametert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)29-11-8-16(9-12-29)14-28-21(25-4)26-10-7-17-15-27-20-6-5-18(24)13-19(17)20/h5-6,13,15-16,27H,7-12,14H2,1-4H3,(H2,25,26,28)
InChIKeyRVKICVQHRUXEAJ-UHFFFAOYSA-N
XLogP3.66
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.66
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-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111972676
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111973523
tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111340872
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111972827
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111972274
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
tert-butyl 4-[N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111802115
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-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111972126) is tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RVKICVQHRUXEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)29-11-8-16(9-12-29)14-28-21(25-4)26-10-7-17-15-27-20-6-5-18(24)13-19(17)20/h5-6,13,15-16,27H,7-12,14H2,1-4H3,(H2,25,26,28).
What are the key properties of tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111972126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).