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

C24H24ClF3N2O2 — CID 23641730

IUPAC1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O2/c25-20-7-2-4-9-22(20)32-17-10-14-29(15-11-17)12-5-13-30-16-19(23(31)24(26,27)28)18-6-1-3-8-21(18)30/h1-4,6-9,16-17H,5,10-15H2
InChIKeyJUCQEKJANFCTCA-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.97
Rot. Bonds7

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

1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 23641730) has the molecular formula C24H24ClF3N2O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID23641730
Molecular FormulaC24H24ClF3N2O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O2/c25-20-7-2-4-9-22(20)32-17-10-14-29(15-11-17)12-5-13-30-16-19(23(31)24(26,27)28)18-6-1-3-8-21(18)30/h1-4,6-9,16-17H,5,10-15H2
InChIKeyJUCQEKJANFCTCA-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-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 23641730) is 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is JUCQEKJANFCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O2/c25-20-7-2-4-9-22(20)32-17-10-14-29(15-11-17)12-5-13-30-16-19(23(31)24(26,27)28)18-6-1-3-8-21(18)30/h1-4,6-9,16-17H,5,10-15H2.
What are the key properties of 1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[4-(2-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-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23641730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).