ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C119H106F4N14O20S — CID 159078868

About ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 159078868) has the molecular formula C119H106F4N14O20S and a molecular weight of 2160.29 g/mol. Its IUPAC name is ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 159078868
• Molecular Formula: C119H106F4N14O20S
• Molecular Weight: 2160.29 g/mol
• Exact Mass: 2158.74
• IUPAC Name: ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccc(OC)cc3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3cccc(N)c3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccccc3F)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccccc3OC(F)(F)F)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3cccnc3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccsc3)c12
• InChI: InChI=1S/C21H17F3N2O4.C21H20N2O4.C20H17FN2O3.C20H19N3O3.C19H17N3O3.C18H16N2O3S/c1-4-29-20(28)16-12(2)25-18-17(16)14(11-26(3)19(18)27)10-9-13-7-5-6-8-15(13)30-21(22,23)24;1-5-27-21(25)17-13(2)22-19-18(17)15(12-23(3)20(19)24)9-6-14-7-10-16(26-4)11-8-14;1-4-26-20(25)16-12(2)22-18-17(16)14(11-23(3)19(18)24)10-9-13-7-5-6-8-15(13)21;1-4-26-20(25)16-12(2)22-18-17(16)14(11-23(3)19(18)24)9-8-13-6-5-7-15(21)10-13;1-4-25-19(24)15-12(2)21-17-16(15)14(11-22(3)18(17)23)8-7-13-6-5-9-20-10-13;1-4-23-18(22)14-11(2)19-16-15(14)13(9-20(3)17(16)21)6-5-12-7-8-24-10-12/h5-8,11,25H,4H2,1-3H3;7-8,10-12,22H,5H2,1-4H3;5-8,11,22H,4H2,1-3H3;5-7,10-11,22H,4,21H2,1-3H3;5-6,9-11,21H,4H2,1-3H3;7-10,19H,4H2,1-3H3
• InChIKey: KAPGLVUWNPUGSC-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 441.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.29
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 159078868) is ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccc(OC)cc3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3cccc(N)c3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccccc3F)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccccc3OC(F)(F)F)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3cccnc3)c12.CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccsc3)c12.

What is the InChIKey of ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The InChIKey is KAPGLVUWNPUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4.C21H20N2O4.C20H17FN2O3.C20H19N3O3.C19H17N3O3.C18H16N2O3S/c1-4-29-20(28)16-12(2)25-18-17(16)14(11-26(3)19(18)27)10-9-13-7-5-6-8-15(13)30-21(22,23)24;1-5-27-21(25)17-13(2)22-19-18(17)15(12-23(3)20(19)24)9-6-14-7-10-16(26-4)11-8-14;1-4-26-20(25)16-12(2)22-18-17(16)14(11-23(3)19(18)24)10-9-13-7-5-6-8-15(13)21;1-4-26-20(25)16-12(2)22-18-17(16)14(11-23(3)19(18)24)9-8-13-6-5-7-15(21)10-13;1-4-25-19(24)15-12(2)21-17-16(15)14(11-22(3)18(17)23)8-7-13-6-5-9-20-10-13;1-4-23-18(22)14-11(2)19-16-15(14)13(9-20(3)17(16)21)6-5-12-7-8-24-10-12/h5-8,11,25H,4H2,1-3H3;7-8,10-12,22H,5H2,1-4H3;5-8,11,22H,4H2,1-3H3;5-7,10-11,22H,4,21H2,1-3H3;5-6,9-11,21H,4H2,1-3H3;7-10,19H,4H2,1-3H3.

What are the key properties of ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 2160.29 g/mol, XLogP of 16.59, 14 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-pyridin-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-(2-thiophen-3-ylethynyl)-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 2,6-dimethyl-7-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(2-fluorophenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethyl 4-[2-(4-methoxyphenyl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 159078868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).