methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate

C17H19NO5 — CID 139915806

IUPACmethyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
SMILESCCO/C(CC)=C1\C(=O)N(C(C)=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H19NO5/c1-5-14(23-6-2)15-12-9-11(17(21)22-4)7-8-13(12)18(10(3)19)16(15)20/h7-9H,5-6H2,1-4H3/b15-14-
InChIKeyTYLNSZAXFQZJFL-PFONDFGASA-N
MW317.34 g/mol
LogP2.52
Rot. Bonds4

About methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate

methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate (PubChem CID 139915806) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
PubChem CID139915806
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
SMILESCCO/C(CC)=C1\C(=O)N(C(C)=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H19NO5/c1-5-14(23-6-2)15-12-9-11(17(21)22-4)7-8-13(12)18(10(3)19)16(15)20/h7-9H,5-6H2,1-4H3/b15-14-
InChIKeyTYLNSZAXFQZJFL-PFONDFGASA-N
XLogP2.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.52
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

ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate
CID 68529175
methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate
CID 67454207
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
CID 122673262
(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one
CID 146983127
(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
CID 21084618
ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate
CID 164762843
ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
CID 145183104
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 1'-acetyl-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxylate
CID 11722386
(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one
CID 143103457
dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46253351

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate?
The IUPAC name of methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate (CID 139915806) is methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate.
What is the SMILES notation for methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate?
The canonical SMILES for methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate is CCO/C(CC)=C1\C(=O)N(C(C)=O)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate?
The InChIKey is TYLNSZAXFQZJFL-PFONDFGASA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-14(23-6-2)15-12-9-11(17(21)22-4)7-8-13(12)18(10(3)19)16(15)20/h7-9H,5-6H2,1-4H3/b15-14-.
What are the key properties of methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate?
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate is sourced from PubChem (CID 139915806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).