tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate

C20H24FN5O6 — CID 173212850

IUPACtert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(C(=O)C(=O)c2c[nH]c3c(C(N)=NO)ccc(F)c23)CC1
InChIInChI=1S/C20H24FN5O6/c1-20(2,3)31-19(29)32-26-8-6-25(7-9-26)18(28)16(27)12-10-23-15-11(17(22)24-30)4-5-13(21)14(12)15/h4-5,10,23,30H,6-9H2,1-3H3,(H2,22,24)
InChIKeyOKGWBQSTJQDGCW-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate

tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate (PubChem CID 173212850) has the molecular formula C20H24FN5O6 and a molecular weight of 449.44 g/mol. Its IUPAC name is tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate
PubChem CID173212850
Molecular FormulaC20H24FN5O6
Molecular Weight449.44 g/mol
Exact Mass449.17
IUPAC Nametert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(C(=O)C(=O)c2c[nH]c3c(C(N)=NO)ccc(F)c23)CC1
InChIInChI=1S/C20H24FN5O6/c1-20(2,3)31-19(29)32-26-8-6-25(7-9-26)18(28)16(27)12-10-23-15-11(17(22)24-30)4-5-13(21)14(12)15/h4-5,10,23,30H,6-9H2,1-3H3,(H2,22,24)
InChIKeyOKGWBQSTJQDGCW-UHFFFAOYSA-N
XLogP1.60
TPSA150.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate (CID 173212850) is tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCN(C(=O)C(=O)c2c[nH]c3c(C(N)=NO)ccc(F)c23)CC1.
What is the InChIKey of tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate?
The InChIKey is OKGWBQSTJQDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O6/c1-20(2,3)31-19(29)32-26-8-6-25(7-9-26)18(28)16(27)12-10-23-15-11(17(22)24-30)4-5-13(21)14(12)15/h4-5,10,23,30H,6-9H2,1-3H3,(H2,22,24).
What are the key properties of tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate?
tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate has a molecular weight of 449.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate is sourced from PubChem (CID 173212850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).