ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate

C20H18BrNO2 — CID 14339198

IUPACethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H18BrNO2/c1-3-24-20(23)18-13-19(15-9-11-16(21)12-10-15)22(14(18)2)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3
InChIKeyIPYBHKYYYJVOSQ-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.39
Rot. Bonds4

About ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate

ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate (PubChem CID 14339198) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
PubChem CID14339198
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Nameethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H18BrNO2/c1-3-24-20(23)18-13-19(15-9-11-16(21)12-10-15)22(14(18)2)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3
InChIKeyIPYBHKYYYJVOSQ-UHFFFAOYSA-N
XLogP5.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 2-methyl-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-phenylpyrrole-3-carboxylate
CID 11247902
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 2-methyl-5-(2-methyl-1H-indol-3-yl)-1-phenylpyrrole-3-carboxylate
CID 132915432
5-(4-chlorophenyl)-N-ethoxy-2-methyl-1-phenylpyrrole-3-carboxamide
CID 7213183
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 4715432

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate (CID 14339198) is ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is IPYBHKYYYJVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-3-24-20(23)18-13-19(15-9-11-16(21)12-10-15)22(14(18)2)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate?
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 14339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).