methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

C20H17Br2N3O5 — CID 136915793

About methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 136915793) has the molecular formula C20H17Br2N3O5 and a molecular weight of 539.18 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 136915793
• Molecular Formula: C20H17Br2N3O5
• Molecular Weight: 539.18 g/mol
• Exact Mass: 536.95
• IUPAC Name: methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=N\N=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C20H17Br2N3O5/c1-3-29-16-7-11(6-14(22)19(16)30-10-17(26)28-2)9-23-25-18-13-8-12(21)4-5-15(13)24-20(18)27/h4-9H,3,10H2,1-2H3,(H,24,25,27)/b23-9-
• InChIKey: PLFBNVGDKLEJNF-AQHIEDMUSA-N
• XLogP: 3.94
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.18
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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 methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (CID 136915793) is methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=N\N=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?

The InChIKey is PLFBNVGDKLEJNF-AQHIEDMUSA-N. The full InChI is InChI=1S/C20H17Br2N3O5/c1-3-29-16-7-11(6-14(22)19(16)30-10-17(26)28-2)9-23-25-18-13-8-12(21)4-5-15(13)24-20(18)27/h4-9H,3,10H2,1-2H3,(H,24,25,27)/b23-9-.

What are the key properties of methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?

methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 539.18 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[(Z)-[(E)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 136915793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).