5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

C33H29BrN4O7 — CID 122194555

About 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194555) has the molecular formula C33H29BrN4O7 and a molecular weight of 673.52 g/mol. Its IUPAC name is 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
• PubChem CID: 122194555
• Molecular Formula: C33H29BrN4O7
• Molecular Weight: 673.52 g/mol
• Exact Mass: 672.12
• IUPAC Name: 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
• SMILES: COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1OC
• InChI: InChI=1S/C33H29BrN4O7/c1-42-28-12-6-21(16-30(28)43-2)4-9-25(39)10-5-22-7-13-29(31(17-22)44-3)45-20-24-19-37(36-35-24)14-15-38-27-11-8-23(34)18-26(27)32(40)33(38)41/h4-13,16-19H,14-15,20H2,1-3H3/b9-4+,10-5+
• InChIKey: ZMTJLYIDHIRWDR-LUZURFALSA-N
• XLogP: 5.17
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?

The IUPAC name of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194555) is 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

What is the SMILES notation for 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?

The canonical SMILES for 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1OC.

What is the InChIKey of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?

The InChIKey is ZMTJLYIDHIRWDR-LUZURFALSA-N. The full InChI is InChI=1S/C33H29BrN4O7/c1-42-28-12-6-21(16-30(28)43-2)4-9-25(39)10-5-22-7-13-29(31(17-22)44-3)45-20-24-19-37(36-35-24)14-15-38-27-11-8-23(34)18-26(27)32(40)33(38)41/h4-13,16-19H,14-15,20H2,1-3H3/b9-4+,10-5+.

What are the key properties of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?

5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 673.52 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).