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

C17H14ClNO2 — CID 5027354

IUPAC5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
SMILESCc1cc(C=C2C(=O)Nc3ccc(Cl)cc32)cc(C)c1O
InChIInChI=1S/C17H14ClNO2/c1-9-5-11(6-10(2)16(9)20)7-14-13-8-12(18)3-4-15(13)19-17(14)21/h3-8,20H,1-2H3,(H,19,21)
InChIKeyJOXYEVJUFWSVQH-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.16
Rot. Bonds1

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

5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one (PubChem CID 5027354) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
PubChem CID5027354
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
SMILESCc1cc(C=C2C(=O)Nc3ccc(Cl)cc32)cc(C)c1O
InChIInChI=1S/C17H14ClNO2/c1-9-5-11(6-10(2)16(9)20)7-14-13-8-12(18)3-4-15(13)19-17(14)21/h3-8,20H,1-2H3,(H,19,21)
InChIKeyJOXYEVJUFWSVQH-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one (CID 5027354) is 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one is Cc1cc(C=C2C(=O)Nc3ccc(Cl)cc32)cc(C)c1O.
What is the InChIKey of 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JOXYEVJUFWSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-9-5-11(6-10(2)16(9)20)7-14-13-8-12(18)3-4-15(13)19-17(14)21/h3-8,20H,1-2H3,(H,19,21).
What are the key properties of 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 299.76 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5027354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).