ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate

C19H19NO4 — CID 73346576

IUPACethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate
SMILESC/C=C/n1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H19NO4/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/h3,5-11,13H,4,12H2,1-2H3/b10-9+,11-3+
InChIKeyFOKQJBCOOKXMNM-VVVHQUFHSA-N
MW325.36 g/mol
LogP3.24
Rot. Bonds7

About ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate

ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate (PubChem CID 73346576) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate
PubChem CID73346576
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate
SMILESC/C=C/n1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H19NO4/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/h3,5-11,13H,4,12H2,1-2H3/b10-9+,11-3+
InChIKeyFOKQJBCOOKXMNM-VVVHQUFHSA-N
XLogP3.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.24
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-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate?
The IUPAC name of ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate (CID 73346576) is ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate.
What is the SMILES notation for ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate?
The canonical SMILES for ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate is C/C=C/n1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate?
The InChIKey is FOKQJBCOOKXMNM-VVVHQUFHSA-N. The full InChI is InChI=1S/C19H19NO4/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/h3,5-11,13H,4,12H2,1-2H3/b10-9+,11-3+.
What are the key properties of ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate?
ethyl (E)-2,4-dioxo-6-[1-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate has a molecular weight of 325.36 g/mol, XLogP of 3.24, 7 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-[(E)-prop-1-enyl]indol-3-yl]hex-5-enoate is sourced from PubChem (CID 73346576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).