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

C33H23N5O — CID 155533288

IUPAC2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(-c3nnc(-c4ccc(C(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)cc4)o3)c[nH]c2c1
InChIInChI=1S/C33H23N5O/c1-4-10-28-22(7-1)25(17-34-28)31(26-18-35-29-11-5-2-8-23(26)29)20-13-15-21(16-14-20)32-37-38-33(39-32)27-19-36-30-12-6-3-9-24(27)30/h1-19,31,34-36H
InChIKeyJXMWRBXTAODCFJ-UHFFFAOYSA-N
MW505.58 g/mol
LogP8.03
Rot. Bonds5

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

2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 155533288) has the molecular formula C33H23N5O and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID155533288
Molecular FormulaC33H23N5O
Molecular Weight505.58 g/mol
Exact Mass505.19
IUPAC Name2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(-c3nnc(-c4ccc(C(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)cc4)o3)c[nH]c2c1
InChIInChI=1S/C33H23N5O/c1-4-10-28-22(7-1)25(17-34-28)31(26-18-35-29-11-5-2-8-23(26)29)20-13-15-21(16-14-20)32-37-38-33(39-32)27-19-36-30-12-6-3-9-24(27)30/h1-19,31,34-36H
InChIKeyJXMWRBXTAODCFJ-UHFFFAOYSA-N
XLogP8.03
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 155533288) is 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is c1ccc2c(-c3nnc(-c4ccc(C(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)cc4)o3)c[nH]c2c1.
What is the InChIKey of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is JXMWRBXTAODCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O/c1-4-10-28-22(7-1)25(17-34-28)31(26-18-35-29-11-5-2-8-23(26)29)20-13-15-21(16-14-20)32-37-38-33(39-32)27-19-36-30-12-6-3-9-24(27)30/h1-19,31,34-36H.
What are the key properties of 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 505.58 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155533288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).