2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

C46H33N5O — CID 155552319

IUPAC2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c(-c5ccccc5)[nH]c5ccccc45)c4c(-c5ccccc5)[nH]c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C46H33N5O/c1-51-28-36(33-18-10-13-23-39(33)51)46-50-49-45(52-46)32-26-24-29(25-27-32)40(41-34-19-8-11-21-37(34)47-43(41)30-14-4-2-5-15-30)42-35-20-9-12-22-38(35)48-44(42)31-16-6-3-7-17-31/h2-28,40,47-48H,1H3
InChIKeyOAUPBQFOSARFQJ-UHFFFAOYSA-N
MW671.80 g/mol
LogP11.37
Rot. Bonds7

About 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole

2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (PubChem CID 155552319) has the molecular formula C46H33N5O and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
PubChem CID155552319
Molecular FormulaC46H33N5O
Molecular Weight671.80 g/mol
Exact Mass671.27
IUPAC Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4c(-c5ccccc5)[nH]c5ccccc45)c4c(-c5ccccc5)[nH]c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C46H33N5O/c1-51-28-36(33-18-10-13-23-39(33)51)46-50-49-45(52-46)32-26-24-29(25-27-32)40(41-34-19-8-11-21-37(34)47-43(41)30-14-4-2-5-15-30)42-35-20-9-12-22-38(35)48-44(42)31-16-6-3-7-17-31/h2-28,40,47-48H,1H3
InChIKeyOAUPBQFOSARFQJ-UHFFFAOYSA-N
XLogP11.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (CID 155552319) is 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is Cn1cc(-c2nnc(-c3ccc(C(c4c(-c5ccccc5)[nH]c5ccccc45)c4c(-c5ccccc5)[nH]c5ccccc45)cc3)o2)c2ccccc21.
What is the InChIKey of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The InChIKey is OAUPBQFOSARFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O/c1-51-28-36(33-18-10-13-23-39(33)51)46-50-49-45(52-46)32-26-24-29(25-27-32)40(41-34-19-8-11-21-37(34)47-43(41)30-14-4-2-5-15-30)42-35-20-9-12-22-38(35)48-44(42)31-16-6-3-7-17-31/h2-28,40,47-48H,1H3.
What are the key properties of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole has a molecular weight of 671.80 g/mol, XLogP of 11.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155552319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).