ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C29H26N2O4 — CID 3608244

IUPACethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1C
InChIInChI=1S/C29H26N2O4/c1-4-35-29(34)26-18-27(21-10-6-5-7-11-21)31(19(26)2)25-15-9-13-23(17-25)28(33)30-24-14-8-12-22(16-24)20(3)32/h5-18H,4H2,1-3H3,(H,30,33)
InChIKeyYENOFMGLMYURMK-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.08
Rot. Bonds7

About ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3608244) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3608244
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Nameethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1C
InChIInChI=1S/C29H26N2O4/c1-4-35-29(34)26-18-27(21-10-6-5-7-11-21)31(19(26)2)25-15-9-13-23(17-25)28(33)30-24-14-8-12-22(16-24)20(3)32/h5-18H,4H2,1-3H3,(H,30,33)
InChIKeyYENOFMGLMYURMK-UHFFFAOYSA-N
XLogP6.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3608244) is ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is YENOFMGLMYURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-4-35-29(34)26-18-27(21-10-6-5-7-11-21)31(19(26)2)25-15-9-13-23(17-25)28(33)30-24-14-8-12-22(16-24)20(3)32/h5-18H,4H2,1-3H3,(H,30,33).
What are the key properties of ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-acetylphenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3608244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).