1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

C19H16BrN3O2 — CID 135624447

IUPAC1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2[nH]c3ccc(Br)cc3c2C)OC1c1ccccc1
InChIInChI=1S/C19H16BrN3O2/c1-11-15-10-14(20)8-9-16(15)21-17(11)18-22-23(12(2)24)19(25-18)13-6-4-3-5-7-13/h3-10,19,21H,1-2H3
InChIKeyMQCPXKJATLCLCZ-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.48
Rot. Bonds2

About 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 135624447) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID135624447
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2[nH]c3ccc(Br)cc3c2C)OC1c1ccccc1
InChIInChI=1S/C19H16BrN3O2/c1-11-15-10-14(20)8-9-16(15)21-17(11)18-22-23(12(2)24)19(25-18)13-6-4-3-5-7-13/h3-10,19,21H,1-2H3
InChIKeyMQCPXKJATLCLCZ-UHFFFAOYSA-N
XLogP4.48
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 135624447) is 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2[nH]c3ccc(Br)cc3c2C)OC1c1ccccc1.
What is the InChIKey of 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is MQCPXKJATLCLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-11-15-10-14(20)8-9-16(15)21-17(11)18-22-23(12(2)24)19(25-18)13-6-4-3-5-7-13/h3-10,19,21H,1-2H3.
What are the key properties of 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 398.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 135624447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).