2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C48H54Br2N12O4 — CID 159797582

About 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 159797582) has the molecular formula C48H54Br2N12O4 and a molecular weight of 1022.85 g/mol. Its IUPAC name is 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• PubChem CID: 159797582
• Molecular Formula: C48H54Br2N12O4
• Molecular Weight: 1022.85 g/mol
• Exact Mass: 1020.28
• IUPAC Name: 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(Br)ccc45)nc23)CC1.CN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H35BrN6O4.C19H19BrN6/c1-28(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;1-25-7-9-26(10-8-25)16-4-2-3-14-18(16)22-19(21-14)17-13-6-5-12(20)11-15(13)23-24-17/h8-12,17H,13-16H2,1-7H3;2-6,11H,7-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: NJJFMEGTQQWBPI-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 158.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.85
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 159797582) is 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

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

The canonical SMILES for 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(Br)ccc45)nc23)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 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

The InChIKey is NJJFMEGTQQWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O4.C19H19BrN6/c1-28(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;1-25-7-9-26(10-8-25)16-4-2-3-14-18(16)22-19(21-14)17-13-6-5-12(20)11-15(13)23-24-17/h8-12,17H,13-16H2,1-7H3;2-6,11H,7-10H2,1H3,(H,21,22)(H,23,24).

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

2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 1022.85 g/mol, XLogP of 9.75, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 159797582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).