[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate

C21H15FN2O5 — CID 8938911

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate
SMILESCc1c(COC(=O)CN2C(=O)C(=O)c3ccccc32)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H15FN2O5/c1-12-16(23-29-20(12)13-6-8-14(22)9-7-13)11-28-18(25)10-24-17-5-3-2-4-15(17)19(26)21(24)27/h2-9H,10-11H2,1H3
InChIKeyACQFSWOUWKPUGN-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.06
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 8938911) has the molecular formula C21H15FN2O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID8938911
Molecular FormulaC21H15FN2O5
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate
SMILESCc1c(COC(=O)CN2C(=O)C(=O)c3ccccc32)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H15FN2O5/c1-12-16(23-29-20(12)13-6-8-14(22)9-7-13)11-28-18(25)10-24-17-5-3-2-4-15(17)19(26)21(24)27/h2-9H,10-11H2,1H3
InChIKeyACQFSWOUWKPUGN-UHFFFAOYSA-N
XLogP3.06
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-(5-(3,5-dimethylisoxazol-4-yl)-2-oxo-3-phenylindolin-3-yl) piperazin-1-yl)acetate
CID 86281627
5-(3,5-Dimethylisoxazol-4-yl)-2-oxo-3-phenylindolin-3-yl acetate
CID 86282865
Ethyl 5-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]isoxazole-3-carboxylate
CID 44819187
(2E)-N-(4-methoxyphenyl)-2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxoindol-3-ylidene]acetamide
CID 118735987
2-{[5-(4-Fluorophenyl)-1,2-oxazol-3-YL]methoxy}-1-(pyrrolidin-1-YL)ethan-1-one
CID 20906214
Ethyl 5-(2-benzamidophenyl)isoxazole-3-carboxylate
CID 44819188
(5-(2,4-Difluorophenyl)isoxazol-3-yl)methyl 2-benzamidoacetate
CID 45513691
Methyl 2-({[3-(2-fluorophenyl)-1,2-oxazol-5-yl]carbonyl}amino)benzoate
CID 17096067
[2-Oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 4788324
(5-Methyl-1,2-oxazol-3-yl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16280781
(5-Phenyl-1,2-oxazol-3-yl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 16869394
Methyl 2-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]carbonyl}amino)benzoate
CID 17096031

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate (CID 8938911) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate is Cc1c(COC(=O)CN2C(=O)C(=O)c3ccccc32)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is ACQFSWOUWKPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5/c1-12-16(23-29-20(12)13-6-8-14(22)9-7-13)11-28-18(25)10-24-17-5-3-2-4-15(17)19(26)21(24)27/h2-9H,10-11H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 394.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 8938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).