1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate

C116H136Br5F5N10O18 — CID 158343575

About 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate

1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate (PubChem CID 158343575) has the molecular formula C116H136Br5F5N10O18 and a molecular weight of 2452.93 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
• PubChem CID: 158343575
• Molecular Formula: C116H136Br5F5N10O18
• Molecular Weight: 2452.93 g/mol
• Exact Mass: 2446.59
• IUPAC Name: 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
• SMILES: C=C(C)CN(C(=O)OC(C)(C)C)c1c(C(=O)OC(C)C)nc(Br)c(Cc2ccc(F)cc2)c1Br.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCC2(C)C
• InChI: InChI=1S/C25H29Br2FN2O4.C25H30BrFN2O4.C25H31FN2O4.C21H23Br2FN2O4.C20H23FN2O2/c1-14(2)13-30(24(32)34-25(5,6)7)21-19(26)18(12-16-8-10-17(28)11-9-16)22(27)29-20(21)23(31)33-15(3)4;1-14(2)32-22(30)19-20-18(25(6,7)13-29(20)23(31)33-24(3,4)5)17(21(26)28-19)12-15-8-10-16(27)11-9-15;1-15(2)31-22(29)20-21-19(17(13-27-20)12-16-8-10-18(26)11-9-16)25(6,7)14-28(21)23(30)32-24(3,4)5;1-11(2)29-19(27)17-16(26-20(28)30-21(3,4)5)15(22)14(18(23)25-17)10-12-6-8-13(24)9-7-12;1-12(2)25-19(24)18-17-16(20(3,4)11-23-17)14(10-22-18)9-13-5-7-15(21)8-6-13/h8-11,15H,1,12-13H2,2-7H3;8-11,14H,12-13H2,1-7H3;8-11,13,15H,12,14H2,1-7H3;6-9,11H,10H2,1-5H3,(H,26,28);5-8,10,12,23H,9,11H2,1-4H3
• InChIKey: GRLJFOLBTBGHMM-UHFFFAOYSA-N
• XLogP: 29.13
• TPSA: 334.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.93
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?

The IUPAC name of 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate (CID 158343575) is 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?

The canonical SMILES for 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate is C=C(C)CN(C(=O)OC(C)(C)C)c1c(C(=O)OC(C)C)nc(Br)c(Cc2ccc(F)cc2)c1Br.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCC2(C)C.

What is the InChIKey of 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?

The InChIKey is GRLJFOLBTBGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Br2FN2O4.C25H30BrFN2O4.C25H31FN2O4.C21H23Br2FN2O4.C20H23FN2O2/c1-14(2)13-30(24(32)34-25(5,6)7)21-19(26)18(12-16-8-10-17(28)11-9-16)22(27)29-20(21)23(31)33-15(3)4;1-14(2)32-22(30)19-20-18(25(6,7)13-29(20)23(31)33-24(3,4)5)17(21(26)28-19)12-15-8-10-16(27)11-9-15;1-15(2)31-22(29)20-21-19(17(13-27-20)12-16-8-10-18(26)11-9-16)25(6,7)14-28(21)23(30)32-24(3,4)5;1-11(2)29-19(27)17-16(26-20(28)30-21(3,4)5)15(22)14(18(23)25-17)10-12-6-8-13(24)9-7-12;1-12(2)25-19(24)18-17-16(20(3,4)11-23-17)14(10-22-18)9-13-5-7-15(21)8-6-13/h8-11,15H,1,12-13H2,2-7H3;8-11,14H,12-13H2,1-7H3;8-11,13,15H,12,14H2,1-7H3;6-9,11H,10H2,1-5H3,(H,26,28);5-8,10,12,23H,9,11H2,1-4H3.

What are the key properties of 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?

1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate has a molecular weight of 2452.93 g/mol, XLogP of 29.13, 24 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 7-O-propan-2-yl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;1-O-tert-butyl 7-O-propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1,7-dicarboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate;propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 158343575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).