3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C142H154B3Br2ClN20O19 — CID 158078264

About 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158078264) has the molecular formula C142H154B3Br2ClN20O19 and a molecular weight of 2672.61 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158078264
• Molecular Formula: C142H154B3Br2ClN20O19
• Molecular Weight: 2672.61 g/mol
• Exact Mass: 2669.00
• IUPAC Name: 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1c[nH]c2ncccc12.C1OCC2OC12.CC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CC(C)(C)OC(=O)n1cc(Br)c2cccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(C3=CC(C(=O)OC(C)(C)C)c4ccccc43)nc12
• InChI: InChI=1S/C37H36N4O4.C30H26N6O2.C22H19ClN4O.C18H25BN2O4.C12H24B2O4.C12H13BrN2O2.C7H5BrN2.C4H6O2/c1-5-44-35(42)31-22-38-41-33(40(23-25-14-8-6-9-15-25)24-26-16-10-7-11-17-26)21-32(39-34(31)41)29-20-30(36(43)45-37(2,3)4)28-19-13-12-18-27(28)29;1-2-38-30(37)25-18-33-36-27(16-26(34-29(25)36)24-17-32-28-23(24)14-9-15-31-28)35(19-21-10-5-3-6-11-21)20-22-12-7-4-8-13-22;1-16(28)19-13-24-27-21(12-20(23)25-22(19)27)26(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-6-4-10-7-5(6)2-1-3-9-7;1-3-4(6-3)2-5-1/h6-22,30H,5,23-24H2,1-4H3;3-18H,2,19-20H2,1H3,(H,31,32);2-13H,14-15H2,1H3;8-11H,1-7H3;1-8H3;4-7H,1-3H3;1-4H,(H,9,10);3-4H,1-2H2
• InChIKey: FMQCLZCKMUSPPP-UHFFFAOYSA-N
• XLogP: 28.49
• TPSA: 419.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2672.61
LogP ≤ 5	28.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158078264) is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1c[nH]c2ncccc12.C1OCC2OC12.CC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CC(C)(C)OC(=O)n1cc(Br)c2cccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(C3=CC(C(=O)OC(C)(C)C)c4ccccc43)nc12.

What is the InChIKey of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FMQCLZCKMUSPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4.C30H26N6O2.C22H19ClN4O.C18H25BN2O4.C12H24B2O4.C12H13BrN2O2.C7H5BrN2.C4H6O2/c1-5-44-35(42)31-22-38-41-33(40(23-25-14-8-6-9-15-25)24-26-16-10-7-11-17-26)21-32(39-34(31)41)29-20-30(36(43)45-37(2,3)4)28-19-13-12-18-27(28)29;1-2-38-30(37)25-18-33-36-27(16-26(34-29(25)36)24-17-32-28-23(24)14-9-15-31-28)35(19-21-10-5-3-6-11-21)20-22-12-7-4-8-13-22;1-16(28)19-13-24-27-21(12-20(23)25-22(19)27)26(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-6-4-10-7-5(6)2-1-3-9-7;1-3-4(6-3)2-5-1/h6-22,30H,5,23-24H2,1-4H3;3-18H,2,19-20H2,1H3,(H,31,32);2-13H,14-15H2,1H3;8-11H,1-7H3;1-8H3;4-7H,1-3H3;1-4H,(H,9,10);3-4H,1-2H2.

What are the key properties of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2672.61 g/mol, XLogP of 28.49, 25 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-(dibenzylamino)-5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-(dibenzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158078264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).