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

C17H14ClNO3 — CID 4809559

IUPAC6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-6-4-11(18)8-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)
InChIKeyYCBZLCJXUBRQJG-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.85
Rot. Bonds3

About 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one

6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 4809559) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID4809559
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-6-4-11(18)8-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)
InChIKeyYCBZLCJXUBRQJG-UHFFFAOYSA-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

6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3Z)-6-chloro-3-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 6511886
(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one
CID 71457710
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 21370163
6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-1H-indol-2-one
CID 71028321
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
CID 21370152
(3Z)-6-chloro-3-[[5-chloro-2-(methylsulfinylmethoxy)phenyl]methylidene]-1H-indol-2-one
CID 131728300
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one (CID 4809559) is 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(C=C2C(=O)Nc3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is YCBZLCJXUBRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-6-4-11(18)8-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20).
What are the key properties of 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one?
6-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 6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 4809559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).