3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole

C28H32N8O — CID 10505438

IUPAC3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1
InChIInChI=1S/C28H32N8O/c1-21-32-28(37-33-21)23-6-4-22(5-7-23)10-12-35-15-13-34(14-16-35)11-2-3-24-18-29-27-9-8-25(17-26(24)27)36-19-30-31-20-36/h4-9,17-20,29H,2-3,10-16H2,1H3
InChIKeyVDSHMHCGBAYDKN-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.90
Rot. Bonds9

About 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole

3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole (PubChem CID 10505438) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole
PubChem CID10505438
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1
InChIInChI=1S/C28H32N8O/c1-21-32-28(37-33-21)23-6-4-22(5-7-23)10-12-35-15-13-34(14-16-35)11-2-3-24-18-29-27-9-8-25(17-26(24)27)36-19-30-31-20-36/h4-9,17-20,29H,2-3,10-16H2,1H3
InChIKeyVDSHMHCGBAYDKN-UHFFFAOYSA-N
XLogP3.90
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole (CID 10505438) is 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole is Cc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1.
What is the InChIKey of 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is VDSHMHCGBAYDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-21-32-28(37-33-21)23-6-4-22(5-7-23)10-12-35-15-13-34(14-16-35)11-2-3-24-18-29-27-9-8-25(17-26(24)27)36-19-30-31-20-36/h4-9,17-20,29H,2-3,10-16H2,1H3.
What are the key properties of 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole?
3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 496.62 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 10505438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).