5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

C16H10Br3NO3 — CID 57154129

IUPAC5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(Br)c(O)c(C=C2C(=O)Nc3c(Br)cc(Br)cc32)c1
InChIInChI=1S/C16H10Br3NO3/c1-23-9-2-7(15(21)13(19)6-9)3-11-10-4-8(17)5-12(18)14(10)20-16(11)22/h2-6,21H,1H3,(H,20,22)
InChIKeyHZADOIZXGBDEBJ-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.18
Rot. Bonds2

About 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 57154129) has the molecular formula C16H10Br3NO3 and a molecular weight of 503.97 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID57154129
Molecular FormulaC16H10Br3NO3
Molecular Weight503.97 g/mol
Exact Mass500.82
IUPAC Name5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(Br)c(O)c(C=C2C(=O)Nc3c(Br)cc(Br)cc32)c1
InChIInChI=1S/C16H10Br3NO3/c1-23-9-2-7(15(21)13(19)6-9)3-11-10-4-8(17)5-12(18)14(10)20-16(11)22/h2-6,21H,1H3,(H,20,22)
InChIKeyHZADOIZXGBDEBJ-UHFFFAOYSA-N
XLogP5.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57117105
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 56984207
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 69453878
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
CID 57096944
5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 57043328
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 57220889
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57132554
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (CID 57154129) is 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(Br)c(O)c(C=C2C(=O)Nc3c(Br)cc(Br)cc32)c1.
What is the InChIKey of 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is HZADOIZXGBDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br3NO3/c1-23-9-2-7(15(21)13(19)6-9)3-11-10-4-8(17)5-12(18)14(10)20-16(11)22/h2-6,21H,1H3,(H,20,22).
What are the key properties of 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 503.97 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57154129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).