5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione

C98H96BBrI2N22O11 — CID 158761522

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione

5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione (PubChem CID 158761522) has the molecular formula C98H96BBrI2N22O11 and a molecular weight of 2102.51 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione
• PubChem CID: 158761522
• Molecular Formula: C98H96BBrI2N22O11
• Molecular Weight: 2102.51 g/mol
• Exact Mass: 2100.50
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione
• SMILES: Brc1cnc2[nH]ccc2c1.C#CCCCN1C(=O)c2ccccc2C1=O.Cn1cc(-c2cnc3[nH]cc(C(=O)C#CCCCN4C(=O)c5ccccc5C4=O)c3c2)cn1.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C25H19N5O3.2C16H17IN4O2.C13H11NO2.C11H10N4.C10H17BN2O2.C7H5BrN2/c1-29-15-17(13-28-29)16-11-20-21(14-27-23(20)26-12-16)22(31)9-3-2-6-10-30-24(32)18-7-4-5-8-19(18)25(30)33;2*1-16(2,3)23-15(22)21-9-13(17)12-5-10(6-18-14(12)21)11-7-19-20(4)8-11;1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16;1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h4-5,7-8,11-15H,2,6,10H2,1H3,(H,26,27);2*5-9H,1-4H3;1,4-5,7-8H,3,6,9H2;2-7H,1H3,(H,12,13);6-7H,1-5H3;1-4H,(H,9,10)
• InChIKey: IOSSDGFSGKBRHZ-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 373.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.51
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione (CID 158761522) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione is Brc1cnc2[nH]ccc2c1.C#CCCCN1C(=O)c2ccccc2C1=O.Cn1cc(-c2cnc3[nH]cc(C(=O)C#CCCCN4C(=O)c5ccccc5C4=O)c3c2)cn1.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione?

The InChIKey is IOSSDGFSGKBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3.2C16H17IN4O2.C13H11NO2.C11H10N4.C10H17BN2O2.C7H5BrN2/c1-29-15-17(13-28-29)16-11-20-21(14-27-23(20)26-12-16)22(31)9-3-2-6-10-30-24(32)18-7-4-5-8-19(18)25(30)33;2*1-16(2,3)23-15(22)21-9-13(17)12-5-10(6-18-14(12)21)11-7-19-20(4)8-11;1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16;1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h4-5,7-8,11-15H,2,6,10H2,1H3,(H,26,27);2*5-9H,1-4H3;1,4-5,7-8H,3,6,9H2;2-7H,1H3,(H,12,13);6-7H,1-5H3;1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione?

5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione has a molecular weight of 2102.51 g/mol, XLogP of 17.58, 12 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate);5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;2-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-oxohex-4-ynyl]isoindole-1,3-dione;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-pent-4-ynylisoindole-1,3-dione is sourced from PubChem (CID 158761522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).