ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate

C29H26BrN7O5 — CID 71834861

About ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 71834861) has the molecular formula C29H26BrN7O5 and a molecular weight of 632.48 g/mol. Its IUPAC name is ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 71834861
• Molecular Formula: C29H26BrN7O5
• Molecular Weight: 632.48 g/mol
• Exact Mass: 631.12
• IUPAC Name: ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(C=NNc3nnc4c(n3)[nH]c3ccccc34)cc2OCC)cc1
• InChI: InChI=1S/C29H26BrN7O5/c1-3-40-23-14-17(15-31-36-29-34-27-25(35-37-29)20-7-5-6-8-22(20)33-27)13-21(30)26(23)42-16-24(38)32-19-11-9-18(10-12-19)28(39)41-4-2/h5-15H,3-4,16H2,1-2H3,(H,32,38)(H2,33,34,36,37)
• InChIKey: AQHMQEFFZAUZKC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 152.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate (CID 71834861) is ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(C=NNc3nnc4c(n3)[nH]c3ccccc34)cc2OCC)cc1.

What is the InChIKey of ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?

The InChIKey is AQHMQEFFZAUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN7O5/c1-3-40-23-14-17(15-31-36-29-34-27-25(35-37-29)20-7-5-6-8-22(20)33-27)13-21(30)26(23)42-16-24(38)32-19-11-9-18(10-12-19)28(39)41-4-2/h5-15H,3-4,16H2,1-2H3,(H,32,38)(H2,33,34,36,37).

What are the key properties of ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 632.48 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 71834861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).