ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate

C16H16BrNO5 — CID 90665295

IUPACethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)/C=C1/C(=O)N(CC(=O)OCC)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrNO5/c1-3-22-14(19)8-12-11-7-10(17)5-6-13(11)18(16(12)21)9-15(20)23-4-2/h5-8H,3-4,9H2,1-2H3/b12-8+
InChIKeyYISNRWUJFKMIGC-XYOKQWHBSA-N
MW382.21 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate

ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate (PubChem CID 90665295) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
PubChem CID90665295
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Nameethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)/C=C1/C(=O)N(CC(=O)OCC)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrNO5/c1-3-22-14(19)8-12-11-7-10(17)5-6-13(11)18(16(12)21)9-15(20)23-4-2/h5-8H,3-4,9H2,1-2H3/b12-8+
InChIKeyYISNRWUJFKMIGC-XYOKQWHBSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate (CID 90665295) is ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate is CCOC(=O)/C=C1/C(=O)N(CC(=O)OCC)c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The InChIKey is YISNRWUJFKMIGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-3-22-14(19)8-12-11-7-10(17)5-6-13(11)18(16(12)21)9-15(20)23-4-2/h5-8H,3-4,9H2,1-2H3/b12-8+.
What are the key properties of ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 382.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 90665295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).