1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone

C24H26BrFN2O2 — CID 58968272

IUPAC1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C24H26BrFN2O2/c1-17(29)22-16-28(24-21(22)4-2-5-23(24)25)13-3-12-27-14-10-20(11-15-27)30-19-8-6-18(26)7-9-19/h2,4-9,16,20H,3,10-15H2,1H3
InChIKeyWXPCTDRSNKNEPM-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.68
Rot. Bonds7

About 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone

1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 58968272) has the molecular formula C24H26BrFN2O2 and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID58968272
Molecular FormulaC24H26BrFN2O2
Molecular Weight473.39 g/mol
Exact Mass472.12
IUPAC Name1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C24H26BrFN2O2/c1-17(29)22-16-28(24-21(22)4-2-5-23(24)25)13-3-12-27-14-10-20(11-15-27)30-19-8-6-18(26)7-9-19/h2,4-9,16,20H,3,10-15H2,1H3
InChIKeyWXPCTDRSNKNEPM-UHFFFAOYSA-N
XLogP5.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (CID 58968272) is 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2c(Br)cccc12.
What is the InChIKey of 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is WXPCTDRSNKNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O2/c1-17(29)22-16-28(24-21(22)4-2-5-23(24)25)13-3-12-27-14-10-20(11-15-27)30-19-8-6-18(26)7-9-19/h2,4-9,16,20H,3,10-15H2,1H3.
What are the key properties of 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 473.39 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58968272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).