tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

C78H97BBrN13O12 — CID 123767183

About tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (PubChem CID 123767183) has the molecular formula C78H97BBrN13O12 and a molecular weight of 1499.43 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• PubChem CID: 123767183
• Molecular Formula: C78H97BBrN13O12
• Molecular Weight: 1499.43 g/mol
• Exact Mass: 1497.67
• IUPAC Name: tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.CCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.CN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H44N6O4.C29H35BrN6O4.C12H18BNO4/c1-9-24-13-15-25(16-14-24)26-17-18-27-30(23-26)43(35(45)47-37(5,6)7)39-31(27)33-38-32-28(41-21-19-40(8)20-22-41)11-10-12-29(32)42(33)34(44)46-36(2,3)4;1-28(2,3)39-26(37)35-21-10-8-9-20(34-15-13-33(7)14-16-34)24(21)31-25(35)23-19-12-11-18(30)17-22(19)36(32-23)27(38)40-29(4,5)6;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h10-18,23H,9,19-22H2,1-8H3;8-12,17H,13-16H2,1-7H3;4-7,16-17H,8H2,1-3H3,(H,14,15)
• InChIKey: AHNLHBICETXOAN-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 268.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.43
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The IUPAC name of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (CID 123767183) is tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

What is the SMILES notation for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The canonical SMILES for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.CCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.CN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The InChIKey is AHNLHBICETXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4.C29H35BrN6O4.C12H18BNO4/c1-9-24-13-15-25(16-14-24)26-17-18-27-30(23-26)43(35(45)47-37(5,6)7)39-31(27)33-38-32-28(41-21-19-40(8)20-22-41)11-10-12-29(32)42(33)34(44)46-36(2,3)4;1-28(2,3)39-26(37)35-21-10-8-9-20(34-15-13-33(7)14-16-34)24(21)31-25(35)23-19-12-11-18(30)17-22(19)36(32-23)27(38)40-29(4,5)6;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h10-18,23H,9,19-22H2,1-8H3;8-12,17H,13-16H2,1-7H3;4-7,16-17H,8H2,1-3H3,(H,14,15).

What are the key properties of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid has a molecular weight of 1499.43 g/mol, XLogP of 14.13, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 123767183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).