1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone

C28H33FN2O3 — CID 58968070

IUPAC1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C28H33FN2O3/c1-18(15-30-17-26(19(2)32)25-5-4-6-27(33-3)28(25)30)16-31-21-9-10-22(31)14-24(13-21)34-23-11-7-20(29)8-12-23/h4-8,11-12,17-18,21-22,24H,9-10,13-16H2,1-3H3
InChIKeyPJRIFXUPWLYKBN-UHFFFAOYSA-N
MW464.58 g/mol
LogP5.70
Rot. Bonds8

About 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone

1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone (PubChem CID 58968070) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone
PubChem CID58968070
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C28H33FN2O3/c1-18(15-30-17-26(19(2)32)25-5-4-6-27(33-3)28(25)30)16-31-21-9-10-22(31)14-24(13-21)34-23-11-7-20(29)8-12-23/h4-8,11-12,17-18,21-22,24H,9-10,13-16H2,1-3H3
InChIKeyPJRIFXUPWLYKBN-UHFFFAOYSA-N
XLogP5.70
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 55.70
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-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone (CID 58968070) is 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone is COc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone?
The InChIKey is PJRIFXUPWLYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-18(15-30-17-26(19(2)32)25-5-4-6-27(33-3)28(25)30)16-31-21-9-10-22(31)14-24(13-21)34-23-11-7-20(29)8-12-23/h4-8,11-12,17-18,21-22,24H,9-10,13-16H2,1-3H3.
What are the key properties of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone?
1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone has a molecular weight of 464.58 g/mol, XLogP of 5.70, 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-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone is sourced from PubChem (CID 58968070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).