1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone

C26H28Cl2N2O2 — CID 58967882

IUPAC1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccccc2Cl)C3)c2c(Cl)cccc12
InChIInChI=1S/C26H28Cl2N2O2/c1-17(31)22-16-29(26-21(22)6-4-8-24(26)28)12-5-13-30-18-10-11-19(30)15-20(14-18)32-25-9-3-2-7-23(25)27/h2-4,6-9,16,18-20H,5,10-15H2,1H3
InChIKeyGYAKIBOFLRTXCL-UHFFFAOYSA-N
MW471.43 g/mol
LogP6.62
Rot. Bonds7

About 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone

1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (PubChem CID 58967882) has the molecular formula C26H28Cl2N2O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
PubChem CID58967882
Molecular FormulaC26H28Cl2N2O2
Molecular Weight471.43 g/mol
Exact Mass470.15
IUPAC Name1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccccc2Cl)C3)c2c(Cl)cccc12
InChIInChI=1S/C26H28Cl2N2O2/c1-17(31)22-16-29(26-21(22)6-4-8-24(26)28)12-5-13-30-18-10-11-19(30)15-20(14-18)32-25-9-3-2-7-23(25)27/h2-4,6-9,16,18-20H,5,10-15H2,1H3
InChIKeyGYAKIBOFLRTXCL-UHFFFAOYSA-N
XLogP6.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (CID 58967882) is 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccccc2Cl)C3)c2c(Cl)cccc12.
What is the InChIKey of 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The InChIKey is GYAKIBOFLRTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2/c1-17(31)22-16-29(26-21(22)6-4-8-24(26)28)12-5-13-30-18-10-11-19(30)15-20(14-18)32-25-9-3-2-7-23(25)27/h2-4,6-9,16,18-20H,5,10-15H2,1H3.
What are the key properties of 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone has a molecular weight of 471.43 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58967882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).