ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate

C23H25NO2 — CID 11198830

IUPACethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C23H25NO2/c1-4-26-23(25)20-15-21(19-13-9-6-10-14-19)24(22(20)17(2)3)16-18-11-7-5-8-12-18/h5-15,17H,4,16H2,1-3H3
InChIKeyVGACNSSEOROSGL-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.50
Rot. Bonds6

About ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate

ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate (PubChem CID 11198830) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
PubChem CID11198830
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Nameethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C23H25NO2/c1-4-26-23(25)20-15-21(19-13-9-6-10-14-19)24(22(20)17(2)3)16-18-11-7-5-8-12-18/h5-15,17H,4,16H2,1-3H3
InChIKeyVGACNSSEOROSGL-UHFFFAOYSA-N
XLogP5.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 3-benzyl-2-oxo-4-phenylimidazole-1-carboxylate
CID 10426272
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate (CID 11198830) is ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is VGACNSSEOROSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-4-26-23(25)20-15-21(19-13-9-6-10-14-19)24(22(20)17(2)3)16-18-11-7-5-8-12-18/h5-15,17H,4,16H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate?
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 11198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).