5,7-dibromo-1-octylindole-2,3-dione

C16H19Br2NO2 — CID 4730303

IUPAC5,7-dibromo-1-octylindole-2,3-dione
SMILESCCCCCCCCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C16H19Br2NO2/c1-2-3-4-5-6-7-8-19-14-12(15(20)16(19)21)9-11(17)10-13(14)18/h9-10H,2-8H2,1H3
InChIKeyRWCDLSMXNWCUKF-UHFFFAOYSA-N
MW417.14 g/mol
LogP5.10
Rot. Bonds7

About 5,7-dibromo-1-octylindole-2,3-dione

5,7-dibromo-1-octylindole-2,3-dione (PubChem CID 4730303) has the molecular formula C16H19Br2NO2 and a molecular weight of 417.14 g/mol. Its IUPAC name is 5,7-dibromo-1-octylindole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-octylindole-2,3-dione
PubChem CID4730303
Molecular FormulaC16H19Br2NO2
Molecular Weight417.14 g/mol
Exact Mass414.98
IUPAC Name5,7-dibromo-1-octylindole-2,3-dione
SMILESCCCCCCCCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C16H19Br2NO2/c1-2-3-4-5-6-7-8-19-14-12(15(20)16(19)21)9-11(17)10-13(14)18/h9-10H,2-8H2,1H3
InChIKeyRWCDLSMXNWCUKF-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.14
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-octylindole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-octylindole-2,3-dione (CID 4730303) is 5,7-dibromo-1-octylindole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-octylindole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-octylindole-2,3-dione is CCCCCCCCN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of 5,7-dibromo-1-octylindole-2,3-dione?
The InChIKey is RWCDLSMXNWCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO2/c1-2-3-4-5-6-7-8-19-14-12(15(20)16(19)21)9-11(17)10-13(14)18/h9-10H,2-8H2,1H3.
What are the key properties of 5,7-dibromo-1-octylindole-2,3-dione?
5,7-dibromo-1-octylindole-2,3-dione has a molecular weight of 417.14 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-octylindole-2,3-dione is sourced from PubChem (CID 4730303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).