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

C18H16ClNO2 — CID 22500220

IUPAC(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1c(C)cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C18H16ClNO2/c1-10-6-12(7-11(2)17(10)22-3)8-15-14-9-13(19)4-5-16(14)20-18(15)21/h4-9H,1-3H3,(H,20,21)/b15-8+
InChIKeyRYYXKKUEHAHRKG-OVCLIPMQSA-N
MW313.78 g/mol
LogP4.46
Rot. Bonds2

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

(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one (PubChem CID 22500220) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
PubChem CID22500220
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1c(C)cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C18H16ClNO2/c1-10-6-12(7-11(2)17(10)22-3)8-15-14-9-13(19)4-5-16(14)20-18(15)21/h4-9H,1-3H3,(H,20,21)/b15-8+
InChIKeyRYYXKKUEHAHRKG-OVCLIPMQSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
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 (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one (CID 22500220) is (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one is COc1c(C)cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1C.
What is the InChIKey of (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is RYYXKKUEHAHRKG-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-10-6-12(7-11(2)17(10)22-3)8-15-14-9-13(19)4-5-16(14)20-18(15)21/h4-9H,1-3H3,(H,20,21)/b15-8+.
What are the key properties of (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 313.78 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 22500220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).