5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one

C17H14BrNO4 — CID 1228781

IUPAC5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)cc(OC)c1O
InChIInChI=1S/C17H14BrNO4/c1-22-14-6-9(7-15(23-2)16(14)20)5-12-11-8-10(18)3-4-13(11)19-17(12)21/h3-8,20H,1-2H3,(H,19,21)
InChIKeyXNAPTDHIYFVBNE-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one

5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1228781) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1228781
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)cc(OC)c1O
InChIInChI=1S/C17H14BrNO4/c1-22-14-6-9(7-15(23-2)16(14)20)5-12-11-8-10(18)3-4-13(11)19-17(12)21/h3-8,20H,1-2H3,(H,19,21)
InChIKeyXNAPTDHIYFVBNE-UHFFFAOYSA-N
XLogP3.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.66
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

(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
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
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 1228781) is 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(C=C2C(=O)Nc3ccc(Br)cc32)cc(OC)c1O.
What is the InChIKey of 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is XNAPTDHIYFVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-22-14-6-9(7-15(23-2)16(14)20)5-12-11-8-10(18)3-4-13(11)19-17(12)21/h3-8,20H,1-2H3,(H,19,21).
What are the key properties of 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 376.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1228781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).