5-bromo-1-butyl-7-methylindole-2,3-dione

C13H14BrNO2 — CID 7574111

IUPAC5-bromo-1-butyl-7-methylindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C13H14BrNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h6-7H,3-5H2,1-2H3
InChIKeyUOVBHGVWCWYYOO-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.09
Rot. Bonds3

About 5-bromo-1-butyl-7-methylindole-2,3-dione

5-bromo-1-butyl-7-methylindole-2,3-dione (PubChem CID 7574111) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-bromo-1-butyl-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-butyl-7-methylindole-2,3-dione
PubChem CID7574111
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name5-bromo-1-butyl-7-methylindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C13H14BrNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h6-7H,3-5H2,1-2H3
InChIKeyUOVBHGVWCWYYOO-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.09
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-bromo-1-butyl-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-butyl-7-methylindole-2,3-dione (CID 7574111) is 5-bromo-1-butyl-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-butyl-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-butyl-7-methylindole-2,3-dione is CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21.
What is the InChIKey of 5-bromo-1-butyl-7-methylindole-2,3-dione?
The InChIKey is UOVBHGVWCWYYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-bromo-1-butyl-7-methylindole-2,3-dione?
5-bromo-1-butyl-7-methylindole-2,3-dione has a molecular weight of 296.16 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-7-methylindole-2,3-dione is sourced from PubChem (CID 7574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).