(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one

C25H19BrN4O2 — CID 134130263

About (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one

(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one (PubChem CID 134130263) has the molecular formula C25H19BrN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one
• PubChem CID: 134130263
• Molecular Formula: C25H19BrN4O2
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.07
• IUPAC Name: (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one
• SMILES: O=C1Nc2cc(Br)ccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
• InChI: InChI=1S/C25H19BrN4O2/c26-19-9-10-22-23(25(31)27-24(22)13-19)12-18-7-4-8-21(11-18)32-16-20-15-30(29-28-20)14-17-5-2-1-3-6-17/h1-13,15H,14,16H2,(H,27,31)/b23-12+
• InChIKey: RVVKGJVPJLLRRW-FSJBWODESA-N
• XLogP: 5.16
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one?

The IUPAC name of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one (CID 134130263) is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one.

What is the SMILES notation for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one?

The canonical SMILES for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one is O=C1Nc2cc(Br)ccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1.

What is the InChIKey of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one?

The InChIKey is RVVKGJVPJLLRRW-FSJBWODESA-N. The full InChI is InChI=1S/C25H19BrN4O2/c26-19-9-10-22-23(25(31)27-24(22)13-19)12-18-7-4-8-21(11-18)32-16-20-15-30(29-28-20)14-17-5-2-1-3-6-17/h1-13,15H,14,16H2,(H,27,31)/b23-12+.

What are the key properties of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one?

(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one has a molecular weight of 487.36 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-6-bromo-1H-indol-2-one is sourced from PubChem (CID 134130263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).