1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone

C27H31ClN2O3 — CID 23642097

IUPAC1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C27H31ClN2O3/c1-18(31)25-17-29(27-24(25)5-3-6-26(27)32-2)13-4-14-30-20-9-10-21(30)16-23(15-20)33-22-11-7-19(28)8-12-22/h3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1-2H3
InChIKeyZCCILKRUNMPIOF-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.97
Rot. Bonds8

About 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone

1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone (PubChem CID 23642097) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone
PubChem CID23642097
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C27H31ClN2O3/c1-18(31)25-17-29(27-24(25)5-3-6-26(27)32-2)13-4-14-30-20-9-10-21(30)16-23(15-20)33-22-11-7-19(28)8-12-22/h3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1-2H3
InChIKeyZCCILKRUNMPIOF-UHFFFAOYSA-N
XLogP5.97
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone (CID 23642097) is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone is COc1cccc2c(C(C)=O)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The InChIKey is ZCCILKRUNMPIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-18(31)25-17-29(27-24(25)5-3-6-26(27)32-2)13-4-14-30-20-9-10-21(30)16-23(15-20)33-22-11-7-19(28)8-12-22/h3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1-2H3.
What are the key properties of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone?
1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone has a molecular weight of 467.01 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]ethanone is sourced from PubChem (CID 23642097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).