[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate

C17H13Cl2N3O2Se — CID 160633395

IUPAC[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
SMILES[H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2N3O2Se/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21/h1-6H,7-8H2,(H3,20,21)
InChIKeyRIFGADVJKGVELL-UHFFFAOYSA-N
MW441.18 g/mol
LogP2.82
Rot. Bonds5

About [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate

[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate (PubChem CID 160633395) has the molecular formula C17H13Cl2N3O2Se and a molecular weight of 441.18 g/mol. Its IUPAC name is [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate.

Molecular Properties

Compound Name[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
PubChem CID160633395
Molecular FormulaC17H13Cl2N3O2Se
Molecular Weight441.18 g/mol
Exact Mass440.96
IUPAC Name[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
SMILES[H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2N3O2Se/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21/h1-6H,7-8H2,(H3,20,21)
InChIKeyRIFGADVJKGVELL-UHFFFAOYSA-N
XLogP2.82
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.18
LogP ≤ 52.82
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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Related Compounds

[4-[(7-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate;hydrobromide
CID 155715220
[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
CID 155715222
[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235311
[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235189
5,7-dichloro-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18803804
methyl 2-(5,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 18803788
5,7-dichloro-1-[2-(dimethylamino)ethyl]indole-2,3-dione
CID 139629783
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235324
5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
CID 18803792
5,7-difluoro-1-[(4-fluorophenyl)methyl]indole-2,3-dione
CID 61356798
5,7-dichloro-1-[2-(3-methylphenoxy)ethyl]indole-2,3-dione
CID 18803791

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The IUPAC name of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate (CID 160633395) is [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate.
What is the SMILES notation for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The canonical SMILES for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate is [H]/N=C(\N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
The InChIKey is RIFGADVJKGVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2Se/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21/h1-6H,7-8H2,(H3,20,21).
What are the key properties of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate?
[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate has a molecular weight of 441.18 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate is sourced from PubChem (CID 160633395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).