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

C17H15NO3 — CID 44582483

IUPAC(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1
InChIInChI=1S/C17H15NO3/c1-20-12-7-11(8-13(10-12)21-2)9-15-14-5-3-4-6-16(14)18-17(15)19/h3-10H,1-2H3,(H,18,19)/b15-9+
InChIKeyPSUIHHXTCNSJBX-OQLLNIDSSA-N
MW281.31 g/mol
LogP3.20
Rot. Bonds3

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

(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 44582483) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID44582483
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1
InChIInChI=1S/C17H15NO3/c1-20-12-7-11(8-13(10-12)21-2)9-15-14-5-3-4-6-16(14)18-17(15)19/h3-10H,1-2H3,(H,18,19)/b15-9+
InChIKeyPSUIHHXTCNSJBX-OQLLNIDSSA-N
XLogP3.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.20
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 (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 44582483) is (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1.
What is the InChIKey of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is PSUIHHXTCNSJBX-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-12-7-11(8-13(10-12)21-2)9-15-14-5-3-4-6-16(14)18-17(15)19/h3-10H,1-2H3,(H,18,19)/b15-9+.
What are the key properties of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 281.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 44582483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).