methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate

C17H11Br2NO4 — CID 23631273

IUPACmethyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C17H11Br2NO4/c1-24-17(23)10-4-2-9(3-5-10)8-20-14-12(15(21)16(20)22)6-11(18)7-13(14)19/h2-7H,8H2,1H3
InChIKeyZWAWGGZJMNYWFO-UHFFFAOYSA-N
MW453.09 g/mol
LogP3.73
Rot. Bonds3

About methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate

methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate (PubChem CID 23631273) has the molecular formula C17H11Br2NO4 and a molecular weight of 453.09 g/mol. Its IUPAC name is methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
PubChem CID23631273
Molecular FormulaC17H11Br2NO4
Molecular Weight453.09 g/mol
Exact Mass450.91
IUPAC Namemethyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C17H11Br2NO4/c1-24-17(23)10-4-2-9(3-5-10)8-20-14-12(15(21)16(20)22)6-11(18)7-13(14)19/h2-7H,8H2,1H3
InChIKeyZWAWGGZJMNYWFO-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.09
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate (CID 23631273) is methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1.
What is the InChIKey of methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate?
The InChIKey is ZWAWGGZJMNYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO4/c1-24-17(23)10-4-2-9(3-5-10)8-20-14-12(15(21)16(20)22)6-11(18)7-13(14)19/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate?
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate has a molecular weight of 453.09 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate is sourced from PubChem (CID 23631273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).