ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate

C14H13Br2NO4 — CID 134853136

IUPACethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C14H13Br2NO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+
InChIKeyWXDKSVLXURJEDA-JXMROGBWSA-N
MW419.07 g/mol
LogP2.45
Rot. Bonds3

About ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate

ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate (PubChem CID 134853136) has the molecular formula C14H13Br2NO4 and a molecular weight of 419.07 g/mol. Its IUPAC name is ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
PubChem CID134853136
Molecular FormulaC14H13Br2NO4
Molecular Weight419.07 g/mol
Exact Mass416.92
IUPAC Nameethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C14H13Br2NO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+
InChIKeyWXDKSVLXURJEDA-JXMROGBWSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.07
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate (CID 134853136) is ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate is CCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The InChIKey is WXDKSVLXURJEDA-JXMROGBWSA-N. The full InChI is InChI=1S/C14H13Br2NO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+.
What are the key properties of ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate has a molecular weight of 419.07 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate is sourced from PubChem (CID 134853136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).