[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate

C17H14BrN3O2Se — CID 155715222

IUPAC[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
SMILES[H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIInChI=1S/C17H14BrN3O2Se/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20)
InChIKeyVKCPCKLUAYTBII-UHFFFAOYSA-N
MW451.18 g/mol
LogP2.28
Rot. Bonds5

About [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate

[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate (PubChem CID 155715222) has the molecular formula C17H14BrN3O2Se and a molecular weight of 451.18 g/mol. Its IUPAC name is [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate.

Molecular Properties

Compound Name[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
PubChem CID155715222
Molecular FormulaC17H14BrN3O2Se
Molecular Weight451.18 g/mol
Exact Mass450.94
IUPAC Name[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
SMILES[H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIInChI=1S/C17H14BrN3O2Se/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20)
InChIKeyVKCPCKLUAYTBII-UHFFFAOYSA-N
XLogP2.28
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.18
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The IUPAC name of [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate (CID 155715222) is [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate.
What is the SMILES notation for [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The canonical SMILES for [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate is [H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1.
What is the InChIKey of [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The InChIKey is VKCPCKLUAYTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2Se/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20).
What are the key properties of [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate has a molecular weight of 451.18 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate is sourced from PubChem (CID 155715222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).