methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate

C19H14BrNO4 — CID 73350893

IUPACmethyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H14BrNO4/c1-25-19(24)13(9-12-5-3-2-4-6-12)11-21-16-8-7-14(20)10-15(16)17(22)18(21)23/h2-10H,11H2,1H3/b13-9+
InChIKeyQXSPTBZCDVSCLH-UKTHLTGXSA-N
MW400.23 g/mol
LogP3.23
Rot. Bonds4

About methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 73350893) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate
PubChem CID73350893
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Namemethyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H14BrNO4/c1-25-19(24)13(9-12-5-3-2-4-6-12)11-21-16-8-7-14(20)10-15(16)17(22)18(21)23/h2-10H,11H2,1H3/b13-9+
InChIKeyQXSPTBZCDVSCLH-UKTHLTGXSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate (CID 73350893) is methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is QXSPTBZCDVSCLH-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-25-19(24)13(9-12-5-3-2-4-6-12)11-21-16-8-7-14(20)10-15(16)17(22)18(21)23/h2-10H,11H2,1H3/b13-9+.
What are the key properties of methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 400.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 73350893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).