5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one

C21H20Br2N2O4 — CID 57121314

About 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one

5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57121314) has the molecular formula C21H20Br2N2O4 and a molecular weight of 524.21 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
• PubChem CID: 57121314
• Molecular Formula: C21H20Br2N2O4
• Molecular Weight: 524.21 g/mol
• Exact Mass: 521.98
• IUPAC Name: 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
• SMILES: COc1c([N+](=O)[O-])cc(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)cc1C(C)(C)C
• InChI: InChI=1S/C21H20Br2N2O4/c1-10-14(22)9-15(23)18-17(10)12(20(26)24-18)6-11-7-13(21(2,3)4)19(29-5)16(8-11)25(27)28/h6-9H,1-5H3,(H,24,26)
• InChIKey: SLYHDZDFMQUMIX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.21
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?

The IUPAC name of 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57121314) is 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one.

What is the SMILES notation for 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?

The canonical SMILES for 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one is COc1c([N+](=O)[O-])cc(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)cc1C(C)(C)C.

What is the InChIKey of 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?

The InChIKey is SLYHDZDFMQUMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O4/c1-10-14(22)9-15(23)18-17(10)12(20(26)24-18)6-11-7-13(21(2,3)4)19(29-5)16(8-11)25(27)28/h6-9H,1-5H3,(H,24,26).

What are the key properties of 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?

5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 524.21 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57121314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).