7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione

C13H10BrN3O3 — CID 61497077

IUPAC7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
SMILESCCc1nc(CN2C(=O)C(=O)c3cccc(Br)c32)no1
InChIInChI=1S/C13H10BrN3O3/c1-2-10-15-9(16-20-10)6-17-11-7(12(18)13(17)19)4-3-5-8(11)14/h3-5H,2,6H2,1H3
InChIKeyJUJDSHQKTVTMIK-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.12
Rot. Bonds3

About 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione

7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione (PubChem CID 61497077) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
PubChem CID61497077
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
SMILESCCc1nc(CN2C(=O)C(=O)c3cccc(Br)c32)no1
InChIInChI=1S/C13H10BrN3O3/c1-2-10-15-9(16-20-10)6-17-11-7(12(18)13(17)19)4-3-5-8(11)14/h3-5H,2,6H2,1H3
InChIKeyJUJDSHQKTVTMIK-UHFFFAOYSA-N
XLogP2.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione (CID 61497077) is 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione is CCc1nc(CN2C(=O)C(=O)c3cccc(Br)c32)no1.
What is the InChIKey of 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione?
The InChIKey is JUJDSHQKTVTMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-2-10-15-9(16-20-10)6-17-11-7(12(18)13(17)19)4-3-5-8(11)14/h3-5H,2,6H2,1H3.
What are the key properties of 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione?
7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione has a molecular weight of 336.15 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 61497077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).