1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

C24H24ClF3N2O3S — CID 58967568

IUPAC1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O3S/c25-17-6-8-18(9-7-17)34(32,33)19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30/h1-2,4-9,16,19H,3,10-15H2
InChIKeyOOFLINLJSLIASJ-UHFFFAOYSA-N
MW512.98 g/mol
LogP5.37
Rot. Bonds7

About 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58967568) has the molecular formula C24H24ClF3N2O3S and a molecular weight of 512.98 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID58967568
Molecular FormulaC24H24ClF3N2O3S
Molecular Weight512.98 g/mol
Exact Mass512.11
IUPAC Name1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O3S/c25-17-6-8-18(9-7-17)34(32,33)19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30/h1-2,4-9,16,19H,3,10-15H2
InChIKeyOOFLINLJSLIASJ-UHFFFAOYSA-N
XLogP5.37
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 58967568) is 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OOFLINLJSLIASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3S/c25-17-6-8-18(9-7-17)34(32,33)19-10-14-29(15-11-19)12-3-13-30-16-21(23(31)24(26,27)28)20-4-1-2-5-22(20)30/h1-2,4-9,16,19H,3,10-15H2.
What are the key properties of 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 512.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58967568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).