4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C26H28FN3O3S — CID 46323059

IUPAC4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C26H28FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-10,15,21H,11-14,16H2,1-3H3
InChIKeyGEEFYVLYRDUMRE-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.31
Rot. Bonds5

About 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 46323059) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID46323059
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C26H28FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-10,15,21H,11-14,16H2,1-3H3
InChIKeyGEEFYVLYRDUMRE-UHFFFAOYSA-N
XLogP5.31
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 46323059) is 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is GEEFYVLYRDUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-10,15,21H,11-14,16H2,1-3H3.
What are the key properties of 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 481.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 46323059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).