ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate

C29H28N2O3 — CID 4621410

IUPACethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NCCc3ccccc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-3-34-29(33)26-20-27(23-13-8-5-9-14-23)31(21(26)2)25-16-10-15-24(19-25)28(32)30-18-17-22-11-6-4-7-12-22/h4-16,19-20H,3,17-18H2,1-2H3,(H,30,32)
InChIKeyVOEUJODHDJHFDV-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.60
Rot. Bonds8

About ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate (PubChem CID 4621410) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
PubChem CID4621410
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NCCc3ccccc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-3-34-29(33)26-20-27(23-13-8-5-9-14-23)31(21(26)2)25-16-10-15-24(19-25)28(32)30-18-17-22-11-6-4-7-12-22/h4-16,19-20H,3,17-18H2,1-2H3,(H,30,32)
InChIKeyVOEUJODHDJHFDV-UHFFFAOYSA-N
XLogP5.60
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
N-benzyl-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 42665700
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 42785432
1-(3-methoxyphenyl)-2-methyl-5-phenyl-N-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide
CID 7212347
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-4-phenyl-1H-pyrrole-3-carboxamide
CID 139003405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate (CID 4621410) is ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NCCc3ccccc3)c2)c1C.
What is the InChIKey of ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is VOEUJODHDJHFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-34-29(33)26-20-27(23-13-8-5-9-14-23)31(21(26)2)25-16-10-15-24(19-25)28(32)30-18-17-22-11-6-4-7-12-22/h4-16,19-20H,3,17-18H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate?
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 4621410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).