3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

C27H28N6O2 — CID 55627943

IUPAC3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCc1ccccc1-c1noc(CN2CCN(CC(=O)c3cn(CCC#N)c4ccccc34)CC2)n1
InChIInChI=1S/C27H28N6O2/c1-20-7-2-3-8-21(20)27-29-26(35-30-27)19-32-15-13-31(14-16-32)18-25(34)23-17-33(12-6-11-28)24-10-5-4-9-22(23)24/h2-5,7-10,17H,6,12-16,18-19H2,1H3
InChIKeyWRHNKQQRJWZXSI-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.91
Rot. Bonds8

About 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55627943) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
PubChem CID55627943
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCc1ccccc1-c1noc(CN2CCN(CC(=O)c3cn(CCC#N)c4ccccc34)CC2)n1
InChIInChI=1S/C27H28N6O2/c1-20-7-2-3-8-21(20)27-29-26(35-30-27)19-32-15-13-31(14-16-32)18-25(34)23-17-33(12-6-11-28)24-10-5-4-9-22(23)24/h2-5,7-10,17H,6,12-16,18-19H2,1H3
InChIKeyWRHNKQQRJWZXSI-UHFFFAOYSA-N
XLogP3.91
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
3-[3-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 56526987
3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55566277
1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526464
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524848
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427
3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 55853352
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (CID 55627943) is 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is Cc1ccccc1-c1noc(CN2CCN(CC(=O)c3cn(CCC#N)c4ccccc34)CC2)n1.
What is the InChIKey of 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is WRHNKQQRJWZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-20-7-2-3-8-21(20)27-29-26(35-30-27)19-32-15-13-31(14-16-32)18-25(34)23-17-33(12-6-11-28)24-10-5-4-9-22(23)24/h2-5,7-10,17H,6,12-16,18-19H2,1H3.
What are the key properties of 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 468.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).