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

C36H29N5O — CID 155565000

IUPAC2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C36H29N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34(29-21-40(2)32-14-8-5-11-26(29)32)23-16-18-24(19-17-23)35-37-38-36(42-35)30-22-41(3)33-15-9-6-12-27(30)33/h4-22,34H,1-3H3
InChIKeyCPHRZIVXSHDIMP-UHFFFAOYSA-N
MW547.66 g/mol
LogP8.06
Rot. Bonds5

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

2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (PubChem CID 155565000) has the molecular formula C36H29N5O and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
PubChem CID155565000
Molecular FormulaC36H29N5O
Molecular Weight547.66 g/mol
Exact Mass547.24
IUPAC Name2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
SMILESCn1cc(-c2nnc(-c3ccc(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)cc3)o2)c2ccccc21
InChIInChI=1S/C36H29N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34(29-21-40(2)32-14-8-5-11-26(29)32)23-16-18-24(19-17-23)35-37-38-36(42-35)30-22-41(3)33-15-9-6-12-27(30)33/h4-22,34H,1-3H3
InChIKeyCPHRZIVXSHDIMP-UHFFFAOYSA-N
XLogP8.06
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole (CID 155565000) is 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is Cn1cc(-c2nnc(-c3ccc(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)cc3)o2)c2ccccc21.
What is the InChIKey of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
The InChIKey is CPHRZIVXSHDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O/c1-39-20-28(25-10-4-7-13-31(25)39)34(29-21-40(2)32-14-8-5-11-26(29)32)23-16-18-24(19-17-23)35-37-38-36(42-35)30-22-41(3)33-15-9-6-12-27(30)33/h4-22,34H,1-3H3.
What are the key properties of 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole?
2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole has a molecular weight of 547.66 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155565000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).