3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole

C19H13BrN4O2 — CID 155809385

IUPAC3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole
SMILESCOc1ccc2[nH]cc(-c3nonc3-c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C19H13BrN4O2/c1-25-11-3-5-17-13(7-11)15(9-22-17)19-18(23-26-24-19)14-8-21-16-4-2-10(20)6-12(14)16/h2-9,21-22H,1H3
InChIKeyIHVPBZFMOXGOBZ-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.14
Rot. Bonds3

About 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole

3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole (PubChem CID 155809385) has the molecular formula C19H13BrN4O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole
PubChem CID155809385
Molecular FormulaC19H13BrN4O2
Molecular Weight409.24 g/mol
Exact Mass408.02
IUPAC Name3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole
SMILESCOc1ccc2[nH]cc(-c3nonc3-c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C19H13BrN4O2/c1-25-11-3-5-17-13(7-11)15(9-22-17)19-18(23-26-24-19)14-8-21-16-4-2-10(20)6-12(14)16/h2-9,21-22H,1H3
InChIKeyIHVPBZFMOXGOBZ-UHFFFAOYSA-N
XLogP5.14
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole (CID 155809385) is 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole is COc1ccc2[nH]cc(-c3nonc3-c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole?
The InChIKey is IHVPBZFMOXGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2/c1-25-11-3-5-17-13(7-11)15(9-22-17)19-18(23-26-24-19)14-8-21-16-4-2-10(20)6-12(14)16/h2-9,21-22H,1H3.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole?
3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole has a molecular weight of 409.24 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)-1,2,5-oxadiazole is sourced from PubChem (CID 155809385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).