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

C29H33FN2O3 — CID 58968130

IUPACcyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C29H33FN2O3/c1-34-27-5-2-4-25-26(29(33)19-6-7-19)18-31(28(25)27)14-3-15-32-21-10-11-22(32)17-24(16-21)35-23-12-8-20(30)9-13-23/h2,4-5,8-9,12-13,18-19,21-22,24H,3,6-7,10-11,14-17H2,1H3
InChIKeyKZKUKDHYLTUEFY-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.85
Rot. Bonds9

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

cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone (PubChem CID 58968130) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone
PubChem CID58968130
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Namecyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C29H33FN2O3/c1-34-27-5-2-4-25-26(29(33)19-6-7-19)18-31(28(25)27)14-3-15-32-21-10-11-22(32)17-24(16-21)35-23-12-8-20(30)9-13-23/h2,4-5,8-9,12-13,18-19,21-22,24H,3,6-7,10-11,14-17H2,1H3
InChIKeyKZKUKDHYLTUEFY-UHFFFAOYSA-N
XLogP5.85
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone?
The IUPAC name of cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone (CID 58968130) is cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone?
The canonical SMILES for cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone is COc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone?
The InChIKey is KZKUKDHYLTUEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-34-27-5-2-4-25-26(29(33)19-6-7-19)18-31(28(25)27)14-3-15-32-21-10-11-22(32)17-24(16-21)35-23-12-8-20(30)9-13-23/h2,4-5,8-9,12-13,18-19,21-22,24H,3,6-7,10-11,14-17H2,1H3.
What are the key properties of cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone?
cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone has a molecular weight of 476.59 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]methanone is sourced from PubChem (CID 58968130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).