5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione

C12H8Br2N2O2S — CID 56659298

IUPAC5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCN=C=S)c2c(Br)cc(Br)cc21
InChIInChI=1S/C12H8Br2N2O2S/c13-7-4-8-10(9(14)5-7)16(12(18)11(8)17)3-1-2-15-6-19/h4-5H,1-3H2
InChIKeyYEYZTSGNEPQYRG-UHFFFAOYSA-N
MW404.08 g/mol
LogP3.23
Rot. Bonds4

About 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione

5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione (PubChem CID 56659298) has the molecular formula C12H8Br2N2O2S and a molecular weight of 404.08 g/mol. Its IUPAC name is 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione
PubChem CID56659298
Molecular FormulaC12H8Br2N2O2S
Molecular Weight404.08 g/mol
Exact Mass401.87
IUPAC Name5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCN=C=S)c2c(Br)cc(Br)cc21
InChIInChI=1S/C12H8Br2N2O2S/c13-7-4-8-10(9(14)5-7)16(12(18)11(8)17)3-1-2-15-6-19/h4-5H,1-3H2
InChIKeyYEYZTSGNEPQYRG-UHFFFAOYSA-N
XLogP3.23
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione (CID 56659298) is 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione is O=C1C(=O)N(CCCN=C=S)c2c(Br)cc(Br)cc21.
What is the InChIKey of 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione?
The InChIKey is YEYZTSGNEPQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O2S/c13-7-4-8-10(9(14)5-7)16(12(18)11(8)17)3-1-2-15-6-19/h4-5H,1-3H2.
What are the key properties of 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione?
5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione has a molecular weight of 404.08 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 5,7-dibromo-1-(3-isothiocyanatopropyl)indole-2,3-dione is sourced from PubChem (CID 56659298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).