5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione

C12H10BrNO3 — CID 62023105

IUPAC5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
SMILESCC(=O)CN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H10BrNO3/c1-6-3-8(13)4-9-10(6)14(5-7(2)15)12(17)11(9)16/h3-4H,5H2,1-2H3
InChIKeySVNPVKUFFIMRJE-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.88
Rot. Bonds2

About 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione

5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione (PubChem CID 62023105) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
PubChem CID62023105
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
SMILESCC(=O)CN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H10BrNO3/c1-6-3-8(13)4-9-10(6)14(5-7(2)15)12(17)11(9)16/h3-4H,5H2,1-2H3
InChIKeySVNPVKUFFIMRJE-UHFFFAOYSA-N
XLogP1.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-7-methyl-1-(2-oxopropyl)indole-2,3-dione?
The IUPAC name of 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione (CID 62023105) is 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione is CC(=O)CN1C(=O)C(=O)c2cc(Br)cc(C)c21.
What is the InChIKey of 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione?
The InChIKey is SVNPVKUFFIMRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-6-3-8(13)4-9-10(6)14(5-7(2)15)12(17)11(9)16/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione?
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione has a molecular weight of 296.12 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione is sourced from PubChem (CID 62023105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).