3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

C17H13Br2NO4 — CID 3379285

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc(Br)cc(Br)c1O)C(=O)N2
InChIInChI=1S/C17H13Br2NO4/c1-23-14-6-10-11(17(22)20-13(10)7-15(14)24-2)4-8-3-9(18)5-12(19)16(8)21/h3-7,21H,1-2H3,(H,20,22)
InChIKeyQJWQUOWCPIWACU-UHFFFAOYSA-N
MW455.10 g/mol
LogP4.43
Rot. Bonds3

About 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 3379285) has the molecular formula C17H13Br2NO4 and a molecular weight of 455.10 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID3379285
Molecular FormulaC17H13Br2NO4
Molecular Weight455.10 g/mol
Exact Mass452.92
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc(Br)cc(Br)c1O)C(=O)N2
InChIInChI=1S/C17H13Br2NO4/c1-23-14-6-10-11(17(22)20-13(10)7-15(14)24-2)4-8-3-9(18)5-12(19)16(8)21/h3-7,21H,1-2H3,(H,20,22)
InChIKeyQJWQUOWCPIWACU-UHFFFAOYSA-N
XLogP4.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.10
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 6889590
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
(3Z)-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 51063603
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 3379285) is 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)C(=Cc1cc(Br)cc(Br)c1O)C(=O)N2.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is QJWQUOWCPIWACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO4/c1-23-14-6-10-11(17(22)20-13(10)7-15(14)24-2)4-8-3-9(18)5-12(19)16(8)21/h3-7,21H,1-2H3,(H,20,22).
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 455.10 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 3379285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).