ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate

C20H21NO4 — CID 73346577

IUPACethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate
SMILESC=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-4-25-20(24)19(23)11-16(22)10-9-15-13-21(12-14(2)3)18-8-6-5-7-17(15)18/h5-10,13H,2,4,11-12H2,1,3H3/b10-9+
InChIKeyRHWSYSNWUQFPPZ-MDZDMXLPSA-N
MW339.39 g/mol
LogP3.32
Rot. Bonds8

About ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate

ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate (PubChem CID 73346577) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate
PubChem CID73346577
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate
SMILESC=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-4-25-20(24)19(23)11-16(22)10-9-15-13-21(12-14(2)3)18-8-6-5-7-17(15)18/h5-10,13H,2,4,11-12H2,1,3H3/b10-9+
InChIKeyRHWSYSNWUQFPPZ-MDZDMXLPSA-N
XLogP3.32
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.32
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': 'isolated_alkene', '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)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate (CID 73346577) is ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate is C=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate?
The InChIKey is RHWSYSNWUQFPPZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-25-20(24)19(23)11-16(22)10-9-15-13-21(12-14(2)3)18-8-6-5-7-17(15)18/h5-10,13H,2,4,11-12H2,1,3H3/b10-9+.
What are the key properties of ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate?
ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[1-(2-methylprop-2-enyl)indol-3-yl]-2,4-dioxohex-5-enoate is sourced from PubChem (CID 73346577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).