ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate

C19H21NO4 — CID 73354141

IUPACethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate
SMILESCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H21NO4/c1-3-11-20-13-14(16-7-5-6-8-17(16)20)9-10-15(21)12-18(22)19(23)24-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyHVLDDWAFKZCGSF-MDZDMXLPSA-N
MW327.38 g/mol
LogP3.16
Rot. Bonds8

About ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate

ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate (PubChem CID 73354141) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate
PubChem CID73354141
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate
SMILESCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H21NO4/c1-3-11-20-13-14(16-7-5-6-8-17(16)20)9-10-15(21)12-18(22)19(23)24-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyHVLDDWAFKZCGSF-MDZDMXLPSA-N
XLogP3.16
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate?
The IUPAC name of ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate (CID 73354141) is ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate.
What is the SMILES notation for ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate?
The canonical SMILES for ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate is CCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate?
The InChIKey is HVLDDWAFKZCGSF-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-11-20-13-14(16-7-5-6-8-17(16)20)9-10-15(21)12-18(22)19(23)24-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate?
ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate has a molecular weight of 327.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dioxo-6-(1-propylindol-3-yl)hex-5-enoate is sourced from PubChem (CID 73354141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).