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

C45H31N5O — CID 155539790

IUPAC2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2[nH]c3ccccc3c2C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C45H31N5O/c1-3-13-29(14-4-1)42-40(33-18-8-11-21-37(33)47-42)39(41-34-19-9-12-22-38(34)48-43(41)30-15-5-2-6-16-30)28-23-25-31(26-24-28)44-49-50-45(51-44)35-27-46-36-20-10-7-17-32(35)36/h1-27,39,46-48H
InChIKeyMJSUEYWWPMPGKX-UHFFFAOYSA-N
MW657.78 g/mol
LogP11.36
Rot. Bonds7

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

2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155539790) has the molecular formula C45H31N5O and a molecular weight of 657.78 g/mol. Its IUPAC name is 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155539790
Molecular FormulaC45H31N5O
Molecular Weight657.78 g/mol
Exact Mass657.25
IUPAC Name2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2[nH]c3ccccc3c2C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C45H31N5O/c1-3-13-29(14-4-1)42-40(33-18-8-11-21-37(33)47-42)39(41-34-19-9-12-22-38(34)48-43(41)30-15-5-2-6-16-30)28-23-25-31(26-24-28)44-49-50-45(51-44)35-27-46-36-20-10-7-17-32(35)36/h1-27,39,46-48H
InChIKeyMJSUEYWWPMPGKX-UHFFFAOYSA-N
XLogP11.36
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 511.36
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-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 155539790) is 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(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-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is c1ccc(-c2[nH]c3ccccc3c2C(c2ccc(-c3nnc(-c4c[nH]c5ccccc45)o3)cc2)c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is MJSUEYWWPMPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5O/c1-3-13-29(14-4-1)42-40(33-18-8-11-21-37(33)47-42)39(41-34-19-9-12-22-38(34)48-43(41)30-15-5-2-6-16-30)28-23-25-31(26-24-28)44-49-50-45(51-44)35-27-46-36-20-10-7-17-32(35)36/h1-27,39,46-48H.
What are the key properties of 2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 657.78 g/mol, XLogP of 11.36, 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-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155539790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).