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

C17H15NO4 — CID 2437104

IUPAC(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIInChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7+
InChIKeyYSERLISPSDGHNH-KPKJPENVSA-N
MW297.31 g/mol
LogP2.90
Rot. Bonds3

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

(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 2437104) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID2437104
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIInChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7+
InChIKeyYSERLISPSDGHNH-KPKJPENVSA-N
XLogP2.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.90
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

IC261
CID 5288600
3,4,5-Trimethoxybenzanilide
CID 305103
Avenanthramide E
CID 10245047
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 5353678
(3E)-6-methoxy-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 11544661
N-(3-acetylphenyl)-3,4,5-trimethoxybenzamide
CID 692750
(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947879
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 722626
p-Benzotoluidide, 3,4,5-trimethoxy-
CID 12924
3-[(4-hydroxy-3-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16413182
(2-Methylindolin-1-yl)(3,4,5-trimethoxyphenyl)methanone
CID 607139
N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-3,4,5-trimethoxybenzamide
CID 990802

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 2437104) is (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1O.
What is the InChIKey of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is YSERLISPSDGHNH-KPKJPENVSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7+.
What are the key properties of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2437104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).