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

C21H21NO5 — CID 154638012

IUPACmethyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCCO/C(=C1/C(=O)N(C(C)=O)C2=CC(C(=O)OC)=CCC21)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24/h5-10,12,16H,4,11H2,1-3H3/b19-18+
InChIKeyOXBDZAVYCGZKOH-VHEBQXMUSA-N
MW367.40 g/mol
LogP2.83
Rot. Bonds4

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

methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (PubChem CID 154638012) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
PubChem CID154638012
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCCO/C(=C1/C(=O)N(C(C)=O)C2=CC(C(=O)OC)=CCC21)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24/h5-10,12,16H,4,11H2,1-3H3/b19-18+
InChIKeyOXBDZAVYCGZKOH-VHEBQXMUSA-N
XLogP2.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate
CID 141132098
Methyl 5-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-fluorocyclohexa-1,5-diene-1-carboxylate
CID 164147787
(E)-3-[2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazol-5-yl]prop-2-enoic acid
CID 17914056
Methyl 4-(2-oxo-4-phenylmethoxy-1-pyridinyl)butanoate
CID 18414604
6-Butyl-4-benzyloxycarbonyl-2-oxo-1,2-dihydropyridine
CID 23352098
Benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate
CID 57229040
methyl (3E)-3-[methoxy(phenyl)methylidene]-2-oxo-5,6-dihydro-1H-indole-6-carboxylate
CID 68198833
1-O-tert-butyl 2-O-ethyl 5-methyl-4-phenylmethoxy-5,6-dihydroindole-1,2-dicarboxylate
CID 68263248
benzyl 6-ethyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 121389945
Benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate
CID 141015546
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

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The IUPAC name of methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (CID 154638012) is methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The canonical SMILES for methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is CCO/C(=C1/C(=O)N(C(C)=O)C2=CC(C(=O)OC)=CCC21)c1ccccc1.
What is the InChIKey of methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The InChIKey is OXBDZAVYCGZKOH-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24/h5-10,12,16H,4,11H2,1-3H3/b19-18+.
What are the key properties of methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is sourced from PubChem (CID 154638012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).