4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione

C14H11BrN2O3 — CID 28782742

IUPAC4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione
SMILESCc1noc(C)c1CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C14H11BrN2O3/c1-7-9(8(2)20-16-7)6-17-11-5-3-4-10(15)12(11)13(18)14(17)19/h3-5H,6H2,1-2H3
InChIKeyDIUNJCYNNUDLJN-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.78
Rot. Bonds2

About 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione

4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione (PubChem CID 28782742) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione
PubChem CID28782742
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione
SMILESCc1noc(C)c1CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C14H11BrN2O3/c1-7-9(8(2)20-16-7)6-17-11-5-3-4-10(15)12(11)13(18)14(17)19/h3-5H,6H2,1-2H3
InChIKeyDIUNJCYNNUDLJN-UHFFFAOYSA-N
XLogP2.78
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.78
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 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione (CID 28782742) is 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione is Cc1noc(C)c1CN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is DIUNJCYNNUDLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-7-9(8(2)20-16-7)6-17-11-5-3-4-10(15)12(11)13(18)14(17)19/h3-5H,6H2,1-2H3.
What are the key properties of 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione?
4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 335.16 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 28782742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).