methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate

C18H14BrNO3 — CID 2458695

IUPACmethyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C18H14BrNO3/c1-20-16-8-7-13(19)10-14(16)15(17(20)21)9-11-3-5-12(6-4-11)18(22)23-2/h3-10H,1-2H3/b15-9+
InChIKeyXJEBCYFRFGEQPH-OQLLNIDSSA-N
MW372.22 g/mol
LogP3.75
Rot. Bonds2

About methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate

methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate (PubChem CID 2458695) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
PubChem CID2458695
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Namemethyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C18H14BrNO3/c1-20-16-8-7-13(19)10-14(16)15(17(20)21)9-11-3-5-12(6-4-11)18(22)23-2/h3-10H,1-2H3/b15-9+
InChIKeyXJEBCYFRFGEQPH-OQLLNIDSSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate (CID 2458695) is methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/C(=O)N(C)c3ccc(Br)cc32)cc1.
What is the InChIKey of methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate?
The InChIKey is XJEBCYFRFGEQPH-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-20-16-8-7-13(19)10-14(16)15(17(20)21)9-11-3-5-12(6-4-11)18(22)23-2/h3-10H,1-2H3/b15-9+.
What are the key properties of methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate?
methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate has a molecular weight of 372.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate is sourced from PubChem (CID 2458695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).