5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one

C₂₅H₂₃BrN₂O₂ — CID 135559714

About 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one

5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one (PubChem CID 135559714) has the molecular formula C₂₅H₂₃BrN₂O₂ and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
• PubChem CID: 135559714
• Molecular Formula: C₂₅H₂₃BrN₂O₂
• Molecular Weight: 463.38 g/mol
• Exact Mass: 462.09
• IUPAC Name: 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
• SMILES: Cc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C25H23BrN2O2/c1-15-13-17(26)14-21-22(15)28-24(29)23(21)27-18-7-11-20(12-8-18)30-19-9-5-16(6-10-19)25(2,3)4/h5-14H,1-4H3,(H,27,28,29)
• InChIKey: OKSSSVCHKLAMCB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?

The IUPAC name of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one (CID 135559714) is 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one.

What is the SMILES notation for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?

The canonical SMILES for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one is Cc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?

The InChIKey is OKSSSVCHKLAMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-15-13-17(26)14-21-22(15)28-24(29)23(21)27-18-7-11-20(12-8-18)30-19-9-5-16(6-10-19)25(2,3)4/h5-14H,1-4H3,(H,27,28,29).

What are the key properties of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?

5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one has a molecular weight of 463.38 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one is sourced from PubChem (CID 135559714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135559714 — identifiers, structure, computed properties (public domain)

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