3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole

C23H30ClN5O2 — CID 68536644

IUPAC3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)C[C@H](C)N1
InChIInChI=1S/C23H30ClN5O2/c1-15-10-28(11-16(2)25-15)14-21-26-23(27-31-21)19-13-29(12-17-6-8-30-9-7-17)22-18(19)4-3-5-20(22)24/h3-5,13,15-17,25H,6-12,14H2,1-2H3/t15-,16+
InChIKeyODPCQDFQBOBCOC-IYBDPMFKSA-N
MW443.98 g/mol
LogP3.95
Rot. Bonds5

About 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole

3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 68536644) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID68536644
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)C[C@H](C)N1
InChIInChI=1S/C23H30ClN5O2/c1-15-10-28(11-16(2)25-15)14-21-26-23(27-31-21)19-13-29(12-17-6-8-30-9-7-17)22-18(19)4-3-5-20(22)24/h3-5,13,15-17,25H,6-12,14H2,1-2H3/t15-,16+
InChIKeyODPCQDFQBOBCOC-IYBDPMFKSA-N
XLogP3.95
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[(3R)-4-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazin-1-yl]acetamide
CID 68538155
2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 68536692
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-amine
CID 65250028
7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
CID 158296761
[1-[[5-[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methanol
CID 58854668
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62371397
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62061668
3-(2-chlorophenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 137458185
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927928
4-[[1-[[3-(2-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine;hydrochloride
CID 171669080
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 79609412

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 68536644) is 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is C[C@@H]1CN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)C[C@H](C)N1.
What is the InChIKey of 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ODPCQDFQBOBCOC-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-15-10-28(11-16(2)25-15)14-21-26-23(27-31-21)19-13-29(12-17-6-8-30-9-7-17)22-18(19)4-3-5-20(22)24/h3-5,13,15-17,25H,6-12,14H2,1-2H3/t15-,16+.
What are the key properties of 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 443.98 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 68536644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).