5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione

C13H9BrFN3O3 — CID 61357551

IUPAC5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione
SMILESCCc1noc(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)n1
InChIInChI=1S/C13H9BrFN3O3/c1-2-10-16-11(21-17-10)5-18-9-4-8(15)7(14)3-6(9)12(19)13(18)20/h3-4H,2,5H2,1H3
InChIKeyPSAIGZSADWOLHP-UHFFFAOYSA-N
MW354.14 g/mol
LogP2.26
Rot. Bonds3

About 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione

5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione (PubChem CID 61357551) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione
PubChem CID61357551
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione
SMILESCCc1noc(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)n1
InChIInChI=1S/C13H9BrFN3O3/c1-2-10-16-11(21-17-10)5-18-9-4-8(15)7(14)3-6(9)12(19)13(18)20/h3-4H,2,5H2,1H3
InChIKeyPSAIGZSADWOLHP-UHFFFAOYSA-N
XLogP2.26
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione with MolForge

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Related Compounds

5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione
CID 28782785
6-Bromo-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
CID 18195268
6-Fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indole-2,3-dione
CID 28782849
6-Fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
CID 28782850
1-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione
CID 28782859
5-Fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indole-2,3-dione
CID 28782867
5-Fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
CID 28782868
1-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoroindole-2,3-dione
CID 28782875
7-Bromo-5-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indole-2,3-dione
CID 61354943
7-Bromo-5-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
CID 61355109
7-Bromo-5-fluoro-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
CID 61355110
7-Bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoroindole-2,3-dione
CID 61355435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione (CID 61357551) is 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione is CCc1noc(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)n1.
What is the InChIKey of 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione?
The InChIKey is PSAIGZSADWOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c1-2-10-16-11(21-17-10)5-18-9-4-8(15)7(14)3-6(9)12(19)13(18)20/h3-4H,2,5H2,1H3.
What are the key properties of 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione?
5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione has a molecular weight of 354.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 61357551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).