ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate

C26H27N3O5 — CID 67176382

IUPACethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(N3CCOC3=O)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H27N3O5/c1-3-33-24(30)13-10-21-9-12-23(29(21)22-11-6-19(25(27)31)16-17(22)2)18-4-7-20(8-5-18)28-14-15-34-26(28)32/h4-9,11-12,16H,3,10,13-15H2,1-2H3,(H2,27,31)
InChIKeyYPGQRMSNRBWVEB-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.00
Rot. Bonds8

About ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate

ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 67176382) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate
PubChem CID67176382
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(N3CCOC3=O)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H27N3O5/c1-3-33-24(30)13-10-21-9-12-23(29(21)22-11-6-19(25(27)31)16-17(22)2)18-4-7-20(8-5-18)28-14-15-34-26(28)32/h4-9,11-12,16H,3,10,13-15H2,1-2H3,(H2,27,31)
InChIKeyYPGQRMSNRBWVEB-UHFFFAOYSA-N
XLogP4.00
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate (CID 67176382) is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(N3CCOC3=O)cc2)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is YPGQRMSNRBWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-3-33-24(30)13-10-21-9-12-23(29(21)22-11-6-19(25(27)31)16-17(22)2)18-4-7-20(8-5-18)28-14-15-34-26(28)32/h4-9,11-12,16H,3,10,13-15H2,1-2H3,(H2,27,31).
What are the key properties of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 461.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 67176382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).