1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one

C18H16ClNO3 — CID 141326665

IUPAC1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one
SMILESCOC(=C1C(=O)N(C(=O)CCl)C2=CC=CCC21)c1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-23-17(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)20(18(16)22)15(21)11-19/h2-8,10,13H,9,11H2,1H3
InChIKeyCAOAFLNXPZSBBV-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one

1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one (PubChem CID 141326665) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one
PubChem CID141326665
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one
SMILESCOC(=C1C(=O)N(C(=O)CCl)C2=CC=CCC21)c1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-23-17(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)20(18(16)22)15(21)11-19/h2-8,10,13H,9,11H2,1H3
InChIKeyCAOAFLNXPZSBBV-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3E)-3-[methoxy(phenyl)methylidene]-2-oxo-5,6-dihydro-1H-indole-6-carboxylate
CID 68198833
Methyl 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141236715
methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
CID 141236716
3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664
Methyl 1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141480325
methyl (3Z)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141486143
Methyl 1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 153523594
Methyl 1-(2,2-dimethylpropanoyl)-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 153523595
methyl (3E)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
CID 154638009
methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 154638010
methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 154638011
methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 154638012

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one?
The IUPAC name of 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one (CID 141326665) is 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one.
What is the SMILES notation for 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one?
The canonical SMILES for 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one is COC(=C1C(=O)N(C(=O)CCl)C2=CC=CCC21)c1ccccc1.
What is the InChIKey of 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one?
The InChIKey is CAOAFLNXPZSBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-23-17(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)20(18(16)22)15(21)11-19/h2-8,10,13H,9,11H2,1H3.
What are the key properties of 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one?
1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one has a molecular weight of 329.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141326665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).