2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C25H25FN4O3 — CID 91946501

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)Cc4c(C)[nH]c5ccc(F)cc45)CC3)n2)cc1
InChIInChI=1S/C25H25FN4O3/c1-15-20(21-13-18(26)5-8-22(21)27-15)14-23(31)30-11-9-17(10-12-30)25-28-24(29-33-25)16-3-6-19(32-2)7-4-16/h3-8,13,17,27H,9-12,14H2,1-2H3
InChIKeyHVEGDTBNMPQBTL-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.62
Rot. Bonds5

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 91946501) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID91946501
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)Cc4c(C)[nH]c5ccc(F)cc45)CC3)n2)cc1
InChIInChI=1S/C25H25FN4O3/c1-15-20(21-13-18(26)5-8-22(21)27-15)14-23(31)30-11-9-17(10-12-30)25-28-24(29-33-25)16-3-6-19(32-2)7-4-16/h3-8,13,17,27H,9-12,14H2,1-2H3
InChIKeyHVEGDTBNMPQBTL-UHFFFAOYSA-N
XLogP4.62
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 110233596
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 16595064
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 42760561
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 53051421
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53003960

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 91946501) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is COc1ccc(-c2noc(C3CCN(C(=O)Cc4c(C)[nH]c5ccc(F)cc45)CC3)n2)cc1.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is HVEGDTBNMPQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-15-20(21-13-18(26)5-8-22(21)27-15)14-23(31)30-11-9-17(10-12-30)25-28-24(29-33-25)16-3-6-19(32-2)7-4-16/h3-8,13,17,27H,9-12,14H2,1-2H3.
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 448.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91946501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).