tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate

C41H43N7O4 — CID 158909000

About tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate

tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate (PubChem CID 158909000) has the molecular formula C41H43N7O4 and a molecular weight of 697.84 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate
• PubChem CID: 158909000
• Molecular Formula: C41H43N7O4
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.34
• IUPAC Name: tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate
• SMILES: C=C(NC(=O)OC(C)(C)C)Nc1ccc(-c2nc3cc(-c4ccc5c(c4)N=C(c4ccc(NC(C)=NC(=O)OC(C)(C)C)cc4)C5)ccc3[nH]2)cc1
• InChI: InChI=1S/C41H43N7O4/c1-24(44-38(49)51-40(3,4)5)42-31-16-11-26(12-17-31)34-23-30-10-9-28(21-35(30)46-34)29-15-20-33-36(22-29)48-37(47-33)27-13-18-32(19-14-27)43-25(2)45-39(50)52-41(6,7)8/h9-22,43H,2,23H2,1,3-8H3,(H,45,50)(H,47,48)(H,42,44,49)
• InChIKey: ZZUWKSYXQVEBPE-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 142.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate (CID 158909000) is tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate is C=C(NC(=O)OC(C)(C)C)Nc1ccc(-c2nc3cc(-c4ccc5c(c4)N=C(c4ccc(NC(C)=NC(=O)OC(C)(C)C)cc4)C5)ccc3[nH]2)cc1.

What is the InChIKey of tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate?

The InChIKey is ZZUWKSYXQVEBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N7O4/c1-24(44-38(49)51-40(3,4)5)42-31-16-11-26(12-17-31)34-23-30-10-9-28(21-35(30)46-34)29-15-20-33-36(22-29)48-37(47-33)27-13-18-32(19-14-27)43-25(2)45-39(50)52-41(6,7)8/h9-22,43H,2,23H2,1,3-8H3,(H,45,50)(H,47,48)(H,42,44,49).

What are the key properties of tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate?

tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate has a molecular weight of 697.84 g/mol, XLogP of 9.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate is sourced from PubChem (CID 158909000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).