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

C13H13Br2NO2 — CID 4730299

IUPAC5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione
SMILESCC(C)CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C13H13Br2NO2/c1-7(2)3-4-16-11-9(12(17)13(16)18)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3
InChIKeyDCERMHHLGAAWJY-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.79
Rot. Bonds3

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

5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione (PubChem CID 4730299) has the molecular formula C13H13Br2NO2 and a molecular weight of 375.06 g/mol. Its IUPAC name is 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione
PubChem CID4730299
Molecular FormulaC13H13Br2NO2
Molecular Weight375.06 g/mol
Exact Mass372.93
IUPAC Name5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione
SMILESCC(C)CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C13H13Br2NO2/c1-7(2)3-4-16-11-9(12(17)13(16)18)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3
InChIKeyDCERMHHLGAAWJY-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione (CID 4730299) is 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione is CC(C)CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione?
The InChIKey is DCERMHHLGAAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2/c1-7(2)3-4-16-11-9(12(17)13(16)18)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione?
5,7-dibromo-1-(3-methylbutyl)indole-2,3-dione has a molecular weight of 375.06 g/mol, XLogP of 3.79, 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-(3-methylbutyl)indole-2,3-dione is sourced from PubChem (CID 4730299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).