1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

C24H24ClF3N2O2 — CID 23641726

IUPAC1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O2/c25-17-6-8-18(9-7-17)32-19-10-14-29(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
InChIKeyWMBVGHLBNGLGCX-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.97
Rot. Bonds7

About 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 23641726) has the molecular formula C24H24ClF3N2O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID23641726
Molecular FormulaC24H24ClF3N2O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O2/c25-17-6-8-18(9-7-17)32-19-10-14-29(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
InChIKeyWMBVGHLBNGLGCX-UHFFFAOYSA-N
XLogP5.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 23641726) is 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is WMBVGHLBNGLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O2/c25-17-6-8-18(9-7-17)32-19-10-14-29(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-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 464.92 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23641726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).