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

C33H35FN2O3 — CID 58967893

IUPAC1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C33H35FN2O3/c1-38-32-10-5-9-29-30(31(37)19-23-7-3-2-4-8-23)22-35(33(29)32)17-6-18-36-25-13-14-26(36)21-28(20-25)39-27-15-11-24(34)12-16-27/h2-5,7-12,15-16,22,25-26,28H,6,13-14,17-21H2,1H3
InChIKeyKDRNFXZBGOCHFY-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.68
Rot. Bonds10

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

1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (PubChem CID 58967893) has the molecular formula C33H35FN2O3 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
PubChem CID58967893
Molecular FormulaC33H35FN2O3
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC Name1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C33H35FN2O3/c1-38-32-10-5-9-29-30(31(37)19-23-7-3-2-4-8-23)22-35(33(29)32)17-6-18-36-25-13-14-26(36)21-28(20-25)39-27-15-11-24(34)12-16-27/h2-5,7-12,15-16,22,25-26,28H,6,13-14,17-21H2,1H3
InChIKeyKDRNFXZBGOCHFY-UHFFFAOYSA-N
XLogP6.68
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.68
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]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (CID 58967893) is 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The InChIKey is KDRNFXZBGOCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O3/c1-38-32-10-5-9-29-30(31(37)19-23-7-3-2-4-8-23)22-35(33(29)32)17-6-18-36-25-13-14-26(36)21-28(20-25)39-27-15-11-24(34)12-16-27/h2-5,7-12,15-16,22,25-26,28H,6,13-14,17-21H2,1H3.
What are the key properties of 1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
1-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone has a molecular weight of 526.65 g/mol, XLogP of 6.68, 10 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]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58967893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).