tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate

C20H19FN2O4 — CID 172640497

IUPACtert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H19FN2O4/c1-20(2,3)27-19(25)13-6-4-12(5-7-13)11-26-23-17-15-10-14(21)8-9-16(15)22-18(17)24/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyYHHDOHMRRHGZOP-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate

tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate (PubChem CID 172640497) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate
PubChem CID172640497
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Nametert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H19FN2O4/c1-20(2,3)27-19(25)13-6-4-12(5-7-13)11-26-23-17-15-10-14(21)8-9-16(15)22-18(17)24/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyYHHDOHMRRHGZOP-UHFFFAOYSA-N
XLogP3.65
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate (CID 172640497) is tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CO/N=C2\C(=O)Nc3ccc(F)cc32)cc1.
What is the InChIKey of tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate?
The InChIKey is YHHDOHMRRHGZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-20(2,3)27-19(25)13-6-4-12(5-7-13)11-26-23-17-15-10-14(21)8-9-16(15)22-18(17)24/h4-10H,11H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate?
tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate has a molecular weight of 370.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate is sourced from PubChem (CID 172640497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).