3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)

C87H89BBr5N13O13 — CID 158592786

About 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)

3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) (PubChem CID 158592786) has the molecular formula C87H89BBr5N13O13 and a molecular weight of 1935.08 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate).

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)
• PubChem CID: 158592786
• Molecular Formula: C87H89BBr5N13O13
• Molecular Weight: 1935.08 g/mol
• Exact Mass: 1929.27
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)
• SMILES: CCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)CC(=O)O.Cc1c(Br)cncc1Br.Cc1c(Br)cncc1C=O.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C26H23N5O2.C21H23BN4O2.2C11H12BrNO2.C7H6BrNO.C6H5Br2N.C5H8O4/c1-4-33-24(32)12-10-18-14-27-15-20(16(18)2)17-9-11-23-19(13-17)25(30-31(23)3)26-28-21-7-5-6-8-22(21)29-26;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;2*1-3-15-11(14)5-4-9-6-13-7-10(12)8(9)2;1-5-6(4-10)2-9-3-7(5)8;1-4-5(7)2-9-3-6(4)8;1-2-9-5(8)3-4(6)7/h5-15H,4H2,1-3H3,(H,28,29);6-12H,1-5H3,(H,23,24);2*4-7H,3H2,1-2H3;2-4H,1H3;2-3H,1H3;2-3H2,1H3,(H,6,7)/b12-10+;;2*5-4+
• InChIKey: HUQNVFVRSQIMID-UBMGUQGDSA-N
• XLogP: 18.84
• TPSA: 335.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.08
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) (CID 158592786) is 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate).

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) is CCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)CC(=O)O.Cc1c(Br)cncc1Br.Cc1c(Br)cncc1C=O.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)?

The InChIKey is HUQNVFVRSQIMID-UBMGUQGDSA-N. The full InChI is InChI=1S/C26H23N5O2.C21H23BN4O2.2C11H12BrNO2.C7H6BrNO.C6H5Br2N.C5H8O4/c1-4-33-24(32)12-10-18-14-27-15-20(16(18)2)17-9-11-23-19(13-17)25(30-31(23)3)26-28-21-7-5-6-8-22(21)29-26;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;2*1-3-15-11(14)5-4-9-6-13-7-10(12)8(9)2;1-5-6(4-10)2-9-3-7(5)8;1-4-5(7)2-9-3-6(4)8;1-2-9-5(8)3-4(6)7/h5-15H,4H2,1-3H3,(H,28,29);6-12H,1-5H3,(H,23,24);2*4-7H,3H2,1-2H3;2-4H,1H3;2-3H,1H3;2-3H2,1H3,(H,6,7)/b12-10+;;2*5-4+;;;.

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate)?

3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) has a molecular weight of 1935.08 g/mol, XLogP of 18.84, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;3,5-dibromo-4-methylpyridine;3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) is sourced from PubChem (CID 158592786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).