ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate

C24H22N2O6 — CID 178001769

IUPACethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1/C(=C2\C(=O)c3ccccc3N2CC(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C24H22N2O6/c1-3-31-19(27)13-25-17-11-7-5-9-15(17)23(29)21(25)22-24(30)16-10-6-8-12-18(16)26(22)14-20(28)32-4-2/h5-12H,3-4,13-14H2,1-2H3/b22-21+
InChIKeyHQZRZAMMZGOOHS-QURGRASLSA-N
MW434.45 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate

ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate (PubChem CID 178001769) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
PubChem CID178001769
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1/C(=C2\C(=O)c3ccccc3N2CC(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C24H22N2O6/c1-3-31-19(27)13-25-17-11-7-5-9-15(17)23(29)21(25)22-24(30)16-10-6-8-12-18(16)26(22)14-20(28)32-4-2/h5-12H,3-4,13-14H2,1-2H3/b22-21+
InChIKeyHQZRZAMMZGOOHS-QURGRASLSA-N
XLogP2.73
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate (CID 178001769) is ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate is CCOC(=O)CN1/C(=C2\C(=O)c3ccccc3N2CC(=O)OCC)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate?
The InChIKey is HQZRZAMMZGOOHS-QURGRASLSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-3-31-19(27)13-25-17-11-7-5-9-15(17)23(29)21(25)22-24(30)16-10-6-8-12-18(16)26(22)14-20(28)32-4-2/h5-12H,3-4,13-14H2,1-2H3/b22-21+.
What are the key properties of ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate?
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate has a molecular weight of 434.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate is sourced from PubChem (CID 178001769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).