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

C20H15BrN4O2 — CID 155814076

IUPAC3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole
SMILESCOc1ccc2c(c1)c(-c1nonc1-c1c[nH]c3ccc(Br)cc13)cn2C
InChIInChI=1S/C20H15BrN4O2/c1-25-10-16(14-8-12(26-2)4-6-18(14)25)20-19(23-27-24-20)15-9-22-17-5-3-11(21)7-13(15)17/h3-10,22H,1-2H3
InChIKeyYEKYCGAJULRPQR-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.15
Rot. Bonds3

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

3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole (PubChem CID 155814076) has the molecular formula C20H15BrN4O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole
PubChem CID155814076
Molecular FormulaC20H15BrN4O2
Molecular Weight423.27 g/mol
Exact Mass422.04
IUPAC Name3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole
SMILESCOc1ccc2c(c1)c(-c1nonc1-c1c[nH]c3ccc(Br)cc13)cn2C
InChIInChI=1S/C20H15BrN4O2/c1-25-10-16(14-8-12(26-2)4-6-18(14)25)20-19(23-27-24-20)15-9-22-17-5-3-11(21)7-13(15)17/h3-10,22H,1-2H3
InChIKeyYEKYCGAJULRPQR-UHFFFAOYSA-N
XLogP5.15
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole (CID 155814076) is 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole is COc1ccc2c(c1)c(-c1nonc1-c1c[nH]c3ccc(Br)cc13)cn2C.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole?
The InChIKey is YEKYCGAJULRPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2/c1-25-10-16(14-8-12(26-2)4-6-18(14)25)20-19(23-27-24-20)15-9-22-17-5-3-11(21)7-13(15)17/h3-10,22H,1-2H3.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole?
3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole has a molecular weight of 423.27 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-4-(5-methoxy-1-methylindol-3-yl)-1,2,5-oxadiazole is sourced from PubChem (CID 155814076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).