[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone

C21H14BrFN4O2 — CID 155810946

IUPAC[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)c2nc(-c3cn(C)c4ccc(Br)cc34)no2)c2cc(F)ccc21
InChIInChI=1S/C21H14BrFN4O2/c1-26-9-15(14-8-12(23)4-6-18(14)26)19(28)21-24-20(25-29-21)16-10-27(2)17-5-3-11(22)7-13(16)17/h3-10H,1-2H3
InChIKeyGOOPHRMXEARFLI-UHFFFAOYSA-N
MW453.27 g/mol
LogP4.85
Rot. Bonds3

About [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone

[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone (PubChem CID 155810946) has the molecular formula C21H14BrFN4O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone
PubChem CID155810946
Molecular FormulaC21H14BrFN4O2
Molecular Weight453.27 g/mol
Exact Mass452.03
IUPAC Name[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)c2nc(-c3cn(C)c4ccc(Br)cc34)no2)c2cc(F)ccc21
InChIInChI=1S/C21H14BrFN4O2/c1-26-9-15(14-8-12(23)4-6-18(14)26)19(28)21-24-20(25-29-21)16-10-27(2)17-5-3-11(22)7-13(16)17/h3-10H,1-2H3
InChIKeyGOOPHRMXEARFLI-UHFFFAOYSA-N
XLogP4.85
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone?
The IUPAC name of [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone (CID 155810946) is [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone.
What is the SMILES notation for [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone?
The canonical SMILES for [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone is Cn1cc(C(=O)c2nc(-c3cn(C)c4ccc(Br)cc34)no2)c2cc(F)ccc21.
What is the InChIKey of [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone?
The InChIKey is GOOPHRMXEARFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2/c1-26-9-15(14-8-12(23)4-6-18(14)26)19(28)21-24-20(25-29-21)16-10-27(2)17-5-3-11(22)7-13(16)17/h3-10H,1-2H3.
What are the key properties of [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone?
[3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone has a molecular weight of 453.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-(5-fluoro-1-methylindol-3-yl)methanone is sourced from PubChem (CID 155810946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).