tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C33H43BrN6O4 — CID 142702552

About tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 142702552) has the molecular formula C33H43BrN6O4 and a molecular weight of 667.65 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• PubChem CID: 142702552
• Molecular Formula: C33H43BrN6O4
• Molecular Weight: 667.65 g/mol
• Exact Mass: 666.25
• IUPAC Name: tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
• SMILES: CCCCCC(C)(C)OC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(Br)cc21
• InChI: InChI=1S/C33H43BrN6O4/c1-8-9-10-16-33(5,6)44-31(42)40-26-21-22(34)14-15-23(26)27(36-40)29-35-28-24(38-19-17-37(7)18-20-38)12-11-13-25(28)39(29)30(41)43-32(2,3)4/h11-15,21H,8-10,16-20H2,1-7H3
• InChIKey: INRHKNUZOYLRPA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 94.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 142702552) is tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CCCCCC(C)(C)OC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(Br)cc21.

What is the InChIKey of tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?

The InChIKey is INRHKNUZOYLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN6O4/c1-8-9-10-16-33(5,6)44-31(42)40-26-21-22(34)14-15-23(26)27(36-40)29-35-28-24(38-19-17-37(7)18-20-38)12-11-13-25(28)39(29)30(41)43-32(2,3)4/h11-15,21H,8-10,16-20H2,1-7H3.

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

tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 667.65 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-bromo-1-(2-methylheptan-2-yloxycarbonyl)indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 142702552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).