methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate

C20H18ClNO5 — CID 154638010

IUPACmethyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)N(C(=O)CCl)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C20H18ClNO5/c1-26-18(12-6-4-3-5-7-12)17-14-9-8-13(20(25)27-2)10-15(14)22(19(17)24)16(23)11-21/h3-8,10,14H,9,11H2,1-2H3/b18-17+
InChIKeyYREGRIJTIUSLAD-ISLYRVAYSA-N
MW387.82 g/mol
LogP2.65
Rot. Bonds4

About methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate

methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (PubChem CID 154638010) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
PubChem CID154638010
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Namemethyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)N(C(=O)CCl)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C20H18ClNO5/c1-26-18(12-6-4-3-5-7-12)17-14-9-8-13(20(25)27-2)10-15(14)22(19(17)24)16(23)11-21/h3-8,10,14H,9,11H2,1-2H3/b18-17+
InChIKeyYREGRIJTIUSLAD-ISLYRVAYSA-N
XLogP2.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-(2-Chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one
CID 141326665
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-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
methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate
CID 156743078

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The IUPAC name of methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (CID 154638010) is methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The canonical SMILES for methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is COC(=O)C1=CCC2C(=C1)N(C(=O)CCl)C(=O)/C2=C(/OC)c1ccccc1.
What is the InChIKey of methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The InChIKey is YREGRIJTIUSLAD-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-26-18(12-6-4-3-5-7-12)17-14-9-8-13(20(25)27-2)10-15(14)22(19(17)24)16(23)11-21/h3-8,10,14H,9,11H2,1-2H3/b18-17+.
What are the key properties of methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is sourced from PubChem (CID 154638010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).