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

C15H14BrNO5 — CID 90668269

IUPACmethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)/C=C1/C(=O)N(CC(=O)OC)c2ccc(Br)cc21
InChIInChI=1S/C15H14BrNO5/c1-3-22-13(18)7-11-10-6-9(16)4-5-12(10)17(15(11)20)8-14(19)21-2/h4-7H,3,8H2,1-2H3/b11-7+
InChIKeyKEBHFHRPUSBCLH-YRNVUSSQSA-N
MW368.18 g/mol
LogP1.92
Rot. Bonds4

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

methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate (PubChem CID 90668269) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
PubChem CID90668269
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Namemethyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)/C=C1/C(=O)N(CC(=O)OC)c2ccc(Br)cc21
InChIInChI=1S/C15H14BrNO5/c1-3-22-13(18)7-11-10-6-9(16)4-5-12(10)17(15(11)20)8-14(19)21-2/h4-7H,3,8H2,1-2H3/b11-7+
InChIKeyKEBHFHRPUSBCLH-YRNVUSSQSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 51.92
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 methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate (CID 90668269) is methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate is CCOC(=O)/C=C1/C(=O)N(CC(=O)OC)c2ccc(Br)cc21.
What is the InChIKey of methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
The InChIKey is KEBHFHRPUSBCLH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-3-22-13(18)7-11-10-6-9(16)4-5-12(10)17(15(11)20)8-14(19)21-2/h4-7H,3,8H2,1-2H3/b11-7+.
What are the key properties of methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate?
methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 368.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E)-5-bromo-3-(2-ethoxy-2-oxoethylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 90668269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).