[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate

C21H16N2O4 — CID 16869514

IUPAC[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESCc1ccc(-c2cc(COC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
InChIInChI=1S/C21H16N2O4/c1-13-6-8-14(9-7-13)19-10-15(23-27-19)12-26-21(25)20(24)17-11-22-18-5-3-2-4-16(17)18/h2-11,22H,12H2,1H3
InChIKeySXIIGGJWCPCQCG-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.06
Rot. Bonds5

About [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 16869514) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
PubChem CID16869514
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESCc1ccc(-c2cc(COC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
InChIInChI=1S/C21H16N2O4/c1-13-6-8-14(9-7-13)19-10-15(23-27-19)12-26-21(25)20(24)17-11-22-18-5-3-2-4-16(17)18/h2-11,22H,12H2,1H3
InChIKeySXIIGGJWCPCQCG-UHFFFAOYSA-N
XLogP4.06
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)acetate
CID 16869748
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
2-(1H-indol-3-yl)-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-oxoacetamide
CID 16867077
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl cyclopropanecarboxylate
CID 16869408
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-1H-indole-3-carboxamide
CID 45497746
[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497058
1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
CID 160732644
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
N-[[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 27370104
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869448
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736590

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 16869514) is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate is Cc1ccc(-c2cc(COC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The InChIKey is SXIIGGJWCPCQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-13-6-8-14(9-7-13)19-10-15(23-27-19)12-26-21(25)20(24)17-11-22-18-5-3-2-4-16(17)18/h2-11,22H,12H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 360.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 16869514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).