5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione

C16H10Br3NO2 — CID 56659300

IUPAC5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(CBr)cc2)c2c(Br)cc(Br)cc21
InChIInChI=1S/C16H10Br3NO2/c17-7-9-1-3-10(4-2-9)8-20-14-12(15(21)16(20)22)5-11(18)6-13(14)19/h1-6H,7-8H2
InChIKeyPHSCBUUOHGKUOG-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.84
Rot. Bonds3

About 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione

5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione (PubChem CID 56659300) has the molecular formula C16H10Br3NO2 and a molecular weight of 487.97 g/mol. Its IUPAC name is 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione
PubChem CID56659300
Molecular FormulaC16H10Br3NO2
Molecular Weight487.97 g/mol
Exact Mass484.83
IUPAC Name5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(CBr)cc2)c2c(Br)cc(Br)cc21
InChIInChI=1S/C16H10Br3NO2/c17-7-9-1-3-10(4-2-9)8-20-14-12(15(21)16(20)22)5-11(18)6-13(14)19/h1-6H,7-8H2
InChIKeyPHSCBUUOHGKUOG-UHFFFAOYSA-N
XLogP4.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione (CID 56659300) is 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(CBr)cc2)c2c(Br)cc(Br)cc21.
What is the InChIKey of 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione?
The InChIKey is PHSCBUUOHGKUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br3NO2/c17-7-9-1-3-10(4-2-9)8-20-14-12(15(21)16(20)22)5-11(18)6-13(14)19/h1-6H,7-8H2.
What are the key properties of 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione?
5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione has a molecular weight of 487.97 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione is sourced from PubChem (CID 56659300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).