5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione

C13H9BrN2O3 — CID 61357118

IUPAC5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1cnoc1)C(=O)C2=O
InChIInChI=1S/C13H9BrN2O3/c1-7-2-9(14)3-10-11(7)16(13(18)12(10)17)5-8-4-15-19-6-8/h2-4,6H,5H2,1H3
InChIKeyPHPLHDBEJRPTJL-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.48
Rot. Bonds2

About 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione

5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione (PubChem CID 61357118) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
PubChem CID61357118
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1cnoc1)C(=O)C2=O
InChIInChI=1S/C13H9BrN2O3/c1-7-2-9(14)3-10-11(7)16(13(18)12(10)17)5-8-4-15-19-6-8/h2-4,6H,5H2,1H3
InChIKeyPHPLHDBEJRPTJL-UHFFFAOYSA-N
XLogP2.48
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The IUPAC name of 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione (CID 61357118) is 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione is Cc1cc(Br)cc2c1N(Cc1cnoc1)C(=O)C2=O.
What is the InChIKey of 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The InChIKey is PHPLHDBEJRPTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c1-7-2-9(14)3-10-11(7)16(13(18)12(10)17)5-8-4-15-19-6-8/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione has a molecular weight of 321.13 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 61357118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).