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

C17H14ClNO3 — CID 6213796

IUPAC(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-8-11(18)4-6-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)/b14-7+
InChIKeyFUEZSZJJSDLMRN-VGOFMYFVSA-N
MW315.76 g/mol
LogP3.85
Rot. Bonds3

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

(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 6213796) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID6213796
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-8-11(18)4-6-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)/b14-7+
InChIKeyFUEZSZJJSDLMRN-VGOFMYFVSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.85
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)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 6213796) is (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1.
What is the InChIKey of (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is FUEZSZJJSDLMRN-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-8-11(18)4-6-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)/b14-7+.
What are the key properties of (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 315.76 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 6213796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).