(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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Related Compounds

IC261
CID 5288600
3-(2-Methoxy-benzylidene)-3H-indol-2-ol
CID 672251
3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3674
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 5353678
(E)-4-chloro-3-(2-(2-methoxyphenyl)-2-oxoethylidene)indolin-2-one
CID 54584758
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 722626
(3E)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 6228509
(Z)-6-chloro-3-(3,4,5-trimethoxybenzylidene)indolin-2-one
CID 962951
(3E)-5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 2410620
(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 2487662
N-(2-benzoyl-4-chlorophenyl)-2,4-dimethoxybenzamide
CID 3627537
methyl 2-[(1R,2S)-5'-chloro-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-yl]-3,5-dimethoxy-benzoate
CID 15956381

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).