(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one

C16H11Br2NO3 — CID 118714393

IUPAC(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIInChI=1S/C16H11Br2NO3/c1-22-9-2-3-14-10(7-9)11(16(21)19-14)4-8-5-12(17)15(20)13(18)6-8/h2-7,20H,1H3,(H,19,21)/b11-4+
InChIKeyOPXMZBNECOFPFD-NYYWCZLTSA-N
MW425.08 g/mol
LogP4.42
Rot. Bonds2

About (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one (PubChem CID 118714393) has the molecular formula C16H11Br2NO3 and a molecular weight of 425.08 g/mol. Its IUPAC name is (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
PubChem CID118714393
Molecular FormulaC16H11Br2NO3
Molecular Weight425.08 g/mol
Exact Mass422.91
IUPAC Name(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIInChI=1S/C16H11Br2NO3/c1-22-9-2-3-14-10(7-9)11(16(21)19-14)4-8-5-12(17)15(20)13(18)6-8/h2-7,20H,1H3,(H,19,21)/b11-4+
InChIKeyOPXMZBNECOFPFD-NYYWCZLTSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.08
LogP ≤ 54.42
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'}

Analyze (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
CID 177342268
CID 177342268
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
3-[(3-bromophenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 71237885

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one (CID 118714393) is (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2.
What is the InChIKey of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one?
The InChIKey is OPXMZBNECOFPFD-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H11Br2NO3/c1-22-9-2-3-14-10(7-9)11(16(21)19-14)4-8-5-12(17)15(20)13(18)6-8/h2-7,20H,1H3,(H,19,21)/b11-4+.
What are the key properties of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one?
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one has a molecular weight of 425.08 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 118714393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).