3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one

C15H14FN3O5 — CID 122403728

IUPAC3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCCc1noc(C(C)C2(O)C(=O)Nc3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O5/c1-3-10-12(19(22)23)13(24-18-10)7(2)15(21)9-6-8(16)4-5-11(9)17-14(15)20/h4-7,21H,3H2,1-2H3,(H,17,20)
InChIKeyRLXNLHWUMFLPHH-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.23
Rot. Bonds4

About 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one

3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one (PubChem CID 122403728) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
PubChem CID122403728
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCCc1noc(C(C)C2(O)C(=O)Nc3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O5/c1-3-10-12(19(22)23)13(24-18-10)7(2)15(21)9-6-8(16)4-5-11(9)17-14(15)20/h4-7,21H,3H2,1-2H3,(H,17,20)
InChIKeyRLXNLHWUMFLPHH-UHFFFAOYSA-N
XLogP2.23
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one (CID 122403728) is 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one is CCc1noc(C(C)C2(O)C(=O)Nc3ccc(F)cc32)c1[N+](=O)[O-].
What is the InChIKey of 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The InChIKey is RLXNLHWUMFLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-3-10-12(19(22)23)13(24-18-10)7(2)15(21)9-6-8(16)4-5-11(9)17-14(15)20/h4-7,21H,3H2,1-2H3,(H,17,20).
What are the key properties of 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one?
3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one has a molecular weight of 335.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-5-fluoro-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 122403728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).