ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate

C18H21NO5 — CID 68529175

IUPACethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(CC)OCC
InChIInChI=1S/C18H21NO5/c1-5-15(23-6-2)16-13-9-8-12(18(22)24-7-3)10-14(13)19(11(4)20)17(16)21/h8-10H,5-7H2,1-4H3
InChIKeyRCYLCCWUDSYRNK-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate

ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate (PubChem CID 68529175) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate
PubChem CID68529175
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(CC)OCC
InChIInChI=1S/C18H21NO5/c1-5-15(23-6-2)16-13-9-8-12(18(22)24-7-3)10-14(13)19(11(4)20)17(16)21/h8-10H,5-7H2,1-4H3
InChIKeyRCYLCCWUDSYRNK-UHFFFAOYSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.91
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

methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
CID 145183104
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 1'-acetyl-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxylate
CID 11722386
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
ethyl 4-difluoroboranylbenzoate
CID 59157456
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate (CID 68529175) is ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(CC)OCC.
What is the InChIKey of ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate?
The InChIKey is RCYLCCWUDSYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-5-15(23-6-2)16-13-9-8-12(18(22)24-7-3)10-14(13)19(11(4)20)17(16)21/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate?
ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate is sourced from PubChem (CID 68529175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).