ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate

C20H23NO4 — CID 73348070

IUPACethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate
SMILESCCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C20H23NO4/c1-3-5-12-21-14-15(17-8-6-7-9-18(17)21)10-11-16(22)13-19(23)20(24)25-4-2/h6-11,14H,3-5,12-13H2,1-2H3/b11-10+
InChIKeySYBVHJBOCBDEJR-ZHACJKMWSA-N
MW341.41 g/mol
LogP3.55
Rot. Bonds9

About ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate

ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate (PubChem CID 73348070) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate
PubChem CID73348070
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate
SMILESCCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21
InChIInChI=1S/C20H23NO4/c1-3-5-12-21-14-15(17-8-6-7-9-18(17)21)10-11-16(22)13-19(23)20(24)25-4-2/h6-11,14H,3-5,12-13H2,1-2H3/b11-10+
InChIKeySYBVHJBOCBDEJR-ZHACJKMWSA-N
XLogP3.55
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.55
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)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate (CID 73348070) is ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate is CCCCn1cc(/C=C/C(=O)CC(=O)C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate?
The InChIKey is SYBVHJBOCBDEJR-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-5-12-21-14-15(17-8-6-7-9-18(17)21)10-11-16(22)13-19(23)20(24)25-4-2/h6-11,14H,3-5,12-13H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate?
ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate has a molecular weight of 341.41 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(1-butylindol-3-yl)-2,4-dioxohex-5-enoate is sourced from PubChem (CID 73348070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).