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

C46H33N5O — CID 155556585

IUPAC2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(-c4ccccc4)[nH]c4ccccc34)c3c(-c4ccccc4)[nH]c4ccccc34)cc2)o1
InChIInChI=1S/C46H33N5O/c1-28-39(33-18-8-11-21-36(33)47-28)46-51-50-45(52-46)32-26-24-29(25-27-32)40(41-34-19-9-12-22-37(34)48-43(41)30-14-4-2-5-15-30)42-35-20-10-13-23-38(35)49-44(42)31-16-6-3-7-17-31/h2-27,40,47-49H,1H3
InChIKeyXWSFKSRBVODBAS-UHFFFAOYSA-N
MW671.80 g/mol
LogP11.67
Rot. Bonds7

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

2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155556585) 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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155556585
Molecular FormulaC46H33N5O
Molecular Weight671.80 g/mol
Exact Mass671.27
IUPAC Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(-c4ccccc4)[nH]c4ccccc34)c3c(-c4ccccc4)[nH]c4ccccc34)cc2)o1
InChIInChI=1S/C46H33N5O/c1-28-39(33-18-8-11-21-36(33)47-28)46-51-50-45(52-46)32-26-24-29(25-27-32)40(41-34-19-9-12-22-37(34)48-43(41)30-14-4-2-5-15-30)42-35-20-10-13-23-38(35)49-44(42)31-16-6-3-7-17-31/h2-27,40,47-49H,1H3
InChIKeyXWSFKSRBVODBAS-UHFFFAOYSA-N
XLogP11.67
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole (CID 155556585) is 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is Cc1[nH]c2ccccc2c1-c1nnc(-c2ccc(C(c3c(-c4ccccc4)[nH]c4ccccc34)c3c(-c4ccccc4)[nH]c4ccccc34)cc2)o1.
What is the InChIKey of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is XWSFKSRBVODBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O/c1-28-39(33-18-8-11-21-36(33)47-28)46-51-50-45(52-46)32-26-24-29(25-27-32)40(41-34-19-9-12-22-37(34)48-43(41)30-14-4-2-5-15-30)42-35-20-10-13-23-38(35)49-44(42)31-16-6-3-7-17-31/h2-27,40,47-49H,1H3.
What are the key properties of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 671.80 g/mol, XLogP of 11.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155556585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).