(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one

C16H13NO3 — CID 2331198

IUPAC(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O
InChIInChI=1S/C16H13NO3/c1-20-15-7-6-10(9-14(15)18)8-12-11-4-2-3-5-13(11)17-16(12)19/h2-9,18H,1H3,(H,17,19)/b12-8+
InChIKeyBQINENDEUIXMAZ-XYOKQWHBSA-N
MW267.28 g/mol
LogP2.89
Rot. Bonds2

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

(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 2331198) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID2331198
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O
InChIInChI=1S/C16H13NO3/c1-20-15-7-6-10(9-14(15)18)8-12-11-4-2-3-5-13(11)17-16(12)19/h2-9,18H,1H3,(H,17,19)/b12-8+
InChIKeyBQINENDEUIXMAZ-XYOKQWHBSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 2331198) is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O.
What is the InChIKey of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is BQINENDEUIXMAZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-15-7-6-10(9-14(15)18)8-12-11-4-2-3-5-13(11)17-16(12)19/h2-9,18H,1H3,(H,17,19)/b12-8+.
What are the key properties of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 267.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2331198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).