2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid

C94H115FN10O25 — CID 160638757

About 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid

2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid (PubChem CID 160638757) has the molecular formula C94H115FN10O25 and a molecular weight of 1804.00 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid
• PubChem CID: 160638757
• Molecular Formula: C94H115FN10O25
• Molecular Weight: 1804.00 g/mol
• Exact Mass: 1802.80
• IUPAC Name: 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid
• SMILES: C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)O)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C.CCOC(=O)c1c(C)cc(C)n1C
• InChI: InChI=1S/C20H20FN3O3.C15H18N2O4.C14H19NO5.C13H14N2O4.C12H15NO5.C10H15NO2.C10H14O2/c1-6-9-22-20(27)18(25)16-12(3)17(24(5)13(16)4)19(26)23-14-7-8-15(21)11(2)10-14;1-6-8-16-14(19)13(18)11-9(3)12(15(20)21-7-2)17(5)10(11)4;1-6-19-13(17)11-8(3)10(9(4)15(11)5)12(16)14(18)20-7-2;1-5-6-14-12(17)11(16)9-7(2)10(13(18)19)15(4)8(9)3;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3/h1,7-8,10H,9H2,2-5H3,(H,22,27)(H,23,26);1H,7-8H2,2-5H3,(H,16,19);6-7H2,1-5H3;1H,6H2,2-4H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16);6H,5H2,1-4H3;5H,4,6H2,1-3H3
• InChIKey: RIWRYTQWUWXSJB-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 463.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.00
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid?

The IUPAC name of 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid (CID 160638757) is 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid is C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)O)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C.CCOC(=O)c1c(C)cc(C)n1C.

What is the InChIKey of 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid?

The InChIKey is RIWRYTQWUWXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3.C15H18N2O4.C14H19NO5.C13H14N2O4.C12H15NO5.C10H15NO2.C10H14O2/c1-6-9-22-20(27)18(25)16-12(3)17(24(5)13(16)4)19(26)23-14-7-8-15(21)11(2)10-14;1-6-8-16-14(19)13(18)11-9(3)12(15(20)21-7-2)17(5)10(11)4;1-6-19-13(17)11-8(3)10(9(4)15(11)5)12(16)14(18)20-7-2;1-5-6-14-12(17)11(16)9-7(2)10(13(18)19)15(4)8(9)3;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3/h1,7-8,10H,9H2,2-5H3,(H,22,27)(H,23,26);1H,7-8H2,2-5H3,(H,16,19);6-7H2,1-5H3;1H,6H2,2-4H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16);6H,5H2,1-4H3;5H,4,6H2,1-3H3.

What are the key properties of 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid?

2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid has a molecular weight of 1804.00 g/mol, XLogP of 9.98, 27 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 2,4-dimethylcyclopenta-1,3-diene-1-carboxylate;ethyl 4-(2-ethoxy-2-oxoacetyl)-1,3,5-trimethylpyrrole-2-carboxylate;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylate;ethyl 1,3,5-trimethylpyrrole-2-carboxylate;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 160638757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).