1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone

C26H28BrFN2O2 — CID 58968102

IUPAC1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(F)cc2)C3)c2c(Br)cccc12
InChIInChI=1S/C26H28BrFN2O2/c1-17(31)24-16-29(26-23(24)4-2-5-25(26)27)12-3-13-30-19-8-9-20(30)15-22(14-19)32-21-10-6-18(28)7-11-21/h2,4-7,10-11,16,19-20,22H,3,8-9,12-15H2,1H3
InChIKeyNJUCUMNPVDWEGP-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.21
Rot. Bonds7

About 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone

1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (PubChem CID 58968102) has the molecular formula C26H28BrFN2O2 and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
PubChem CID58968102
Molecular FormulaC26H28BrFN2O2
Molecular Weight499.42 g/mol
Exact Mass498.13
IUPAC Name1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(F)cc2)C3)c2c(Br)cccc12
InChIInChI=1S/C26H28BrFN2O2/c1-17(31)24-16-29(26-23(24)4-2-5-25(26)27)12-3-13-30-19-8-9-20(30)15-22(14-19)32-21-10-6-18(28)7-11-21/h2,4-7,10-11,16,19-20,22H,3,8-9,12-15H2,1H3
InChIKeyNJUCUMNPVDWEGP-UHFFFAOYSA-N
XLogP6.21
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.21
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-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (CID 58968102) is 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(F)cc2)C3)c2c(Br)cccc12.
What is the InChIKey of 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The InChIKey is NJUCUMNPVDWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O2/c1-17(31)24-16-29(26-23(24)4-2-5-25(26)27)12-3-13-30-19-8-9-20(30)15-22(14-19)32-21-10-6-18(28)7-11-21/h2,4-7,10-11,16,19-20,22H,3,8-9,12-15H2,1H3.
What are the key properties of 1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
1-[7-bromo-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone has a molecular weight of 499.42 g/mol, XLogP of 6.21, 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-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58968102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).