5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

C48H50N4O9 — CID 159116078

IUPAC5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Cc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C15H15NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-19-15(18)13-9-8-12(16-13)14(17)10-11-6-4-3-5-7-11;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-9,16H,2,10H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3
InChIKeyKFCGRLYDYBORCY-UHFFFAOYSA-N
MW826.95 g/mol
LogP8.89
Rot. Bonds14

About 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (PubChem CID 159116078) has the molecular formula C48H50N4O9 and a molecular weight of 826.95 g/mol. Its IUPAC name is 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
PubChem CID159116078
Molecular FormulaC48H50N4O9
Molecular Weight826.95 g/mol
Exact Mass826.36
IUPAC Name5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Cc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C15H15NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-19-15(18)13-9-8-12(16-13)14(17)10-11-6-4-3-5-7-11;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-9,16H,2,10H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3
InChIKeyKFCGRLYDYBORCY-UHFFFAOYSA-N
XLogP8.89
TPSA196.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.95
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
dimethyl 3-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 11407788
dimethyl 3-(6-fluoro-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 11419019
3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 157403386
dichloromethane;ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;methane;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 158891740
3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159016370
3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 159186972
ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 159322737
dichloromethane;ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;trichloroalumane;2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 159812576
ethyl 3-methyl-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate;ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate;3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylic acid;2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 159838609

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (CID 159116078) is 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(=O)Cc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1.
What is the InChIKey of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The InChIKey is KFCGRLYDYBORCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-19-15(18)13-9-8-12(16-13)14(17)10-11-6-4-3-5-7-11;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-9,16H,2,10H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3.
What are the key properties of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate has a molecular weight of 826.95 g/mol, XLogP of 8.89, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).