tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine

C96H103Br3N28O16 — CID 160745650

About tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine

tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160745650) has the molecular formula C96H103Br3N28O16 and a molecular weight of 2144.77 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 160745650
• Molecular Formula: C96H103Br3N28O16
• Molecular Weight: 2144.77 g/mol
• Exact Mass: 2140.57
• IUPAC Name: tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)n1c(CBr)c(Br)c2cccnc21.Cc1cc2cccnc2[nH]1.Cc1cc2cccnc2n1C(=O)OC(C)(C)C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1c(Br)c3cccnc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc3cccnc3[nH]1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc3cccnc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C20H21BrN6O4.C20H22N6O4.C15H14N6O2.C13H14Br2N2O2.C13H16N2O2.C8H8N2.C7H8N4O2/c1-20(2,3)31-19(30)27-12(13(21)11-7-6-8-22-15(11)27)9-26-17(28)14-16(23-10-24(14)4)25(5)18(26)29;1-20(2,3)30-19(29)26-13(9-12-7-6-8-21-15(12)26)10-25-17(27)14-16(22-11-23(14)4)24(5)18(25)28;1-19-8-17-13-11(19)14(22)21(15(23)20(13)2)7-10-6-9-4-3-5-16-12(9)18-10;1-13(2,3)19-12(18)17-9(7-14)10(15)8-5-4-6-16-11(8)17;1-9-8-10-6-5-7-14-11(10)15(9)12(16)17-13(2,3)4;1-6-5-7-3-2-4-9-8(7)10-6;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h6-8,10H,9H2,1-5H3;6-9,11H,10H2,1-5H3;3-6,8H,7H2,1-2H3,(H,16,18);4-6H,7H2,1-3H3;5-8H,1-4H3;2-5H,1H3,(H,9,10);3H,1-2H3,(H,9,12,13)
• InChIKey: RWDUYLYZYUPVKP-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 491.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 7
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine (CID 160745650) is tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)n1c(CBr)c(Br)c2cccnc21.Cc1cc2cccnc2[nH]1.Cc1cc2cccnc2n1C(=O)OC(C)(C)C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1c(Br)c3cccnc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc3cccnc3[nH]1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc3cccnc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is RWDUYLYZYUPVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O4.C20H22N6O4.C15H14N6O2.C13H14Br2N2O2.C13H16N2O2.C8H8N2.C7H8N4O2/c1-20(2,3)31-19(30)27-12(13(21)11-7-6-8-22-15(11)27)9-26-17(28)14-16(23-10-24(14)4)25(5)18(26)29;1-20(2,3)30-19(29)26-13(9-12-7-6-8-21-15(12)26)10-25-17(27)14-16(22-11-23(14)4)24(5)18(25)28;1-19-8-17-13-11(19)14(22)21(15(23)20(13)2)7-10-6-9-4-3-5-16-12(9)18-10;1-13(2,3)19-12(18)17-9(7-14)10(15)8-5-4-6-16-11(8)17;1-9-8-10-6-5-7-14-11(10)15(9)12(16)17-13(2,3)4;1-6-5-7-3-2-4-9-8(7)10-6;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h6-8,10H,9H2,1-5H3;6-9,11H,10H2,1-5H3;3-6,8H,7H2,1-2H3,(H,16,18);4-6H,7H2,1-3H3;5-8H,1-4H3;2-5H,1H3,(H,9,10);3H,1-2H3,(H,9,12,13).

What are the key properties of tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2144.77 g/mol, XLogP of 12.79, 7 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-(bromomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-bromo-2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)purine-2,6-dione;2-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160745650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).