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

C17H14BrNO3 — CID 69453878

IUPAC7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(OC)c(C=C2C(=O)Nc3c(Br)cccc32)c1
InChIInChI=1S/C17H14BrNO3/c1-21-11-6-7-15(22-2)10(8-11)9-13-12-4-3-5-14(18)16(12)19-17(13)20/h3-9H,1-2H3,(H,19,20)
InChIKeyNJIZDLRDQIDFIK-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.96
Rot. Bonds3

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

7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 69453878) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID69453878
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(OC)c(C=C2C(=O)Nc3c(Br)cccc32)c1
InChIInChI=1S/C17H14BrNO3/c1-21-11-6-7-15(22-2)10(8-11)9-13-12-4-3-5-14(18)16(12)19-17(13)20/h3-9H,1-2H3,(H,19,20)
InChIKeyNJIZDLRDQIDFIK-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 69453878) is 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(OC)c(C=C2C(=O)Nc3c(Br)cccc32)c1.
What is the InChIKey of 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is NJIZDLRDQIDFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-21-11-6-7-15(22-2)10(8-11)9-13-12-4-3-5-14(18)16(12)19-17(13)20/h3-9H,1-2H3,(H,19,20).
What are the key properties of 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 360.21 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 69453878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).