3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one

C22H25ClF2N2O2 — CID 71696142

IUPAC3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(OC(F)F)(C3)C2)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H25ClF2N2O2/c1-12(16-11-26-18-4-2-3-17(23)20(16)18)5-19(28)27-14-6-13-7-15(27)10-22(8-13,9-14)29-21(24)25/h2-4,11-15,21,26H,5-10H2,1H3
InChIKeyGXABQECAADLYIJ-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.47
Rot. Bonds5

About 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one

3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one (PubChem CID 71696142) has the molecular formula C22H25ClF2N2O2 and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
PubChem CID71696142
Molecular FormulaC22H25ClF2N2O2
Molecular Weight422.90 g/mol
Exact Mass422.16
IUPAC Name3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(OC(F)F)(C3)C2)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H25ClF2N2O2/c1-12(16-11-26-18-4-2-3-17(23)20(16)18)5-19(28)27-14-6-13-7-15(27)10-22(8-13,9-14)29-21(24)25/h2-4,11-15,21,26H,5-10H2,1H3
InChIKeyGXABQECAADLYIJ-UHFFFAOYSA-N
XLogP5.47
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The IUPAC name of 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one (CID 71696142) is 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one.
What is the SMILES notation for 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The canonical SMILES for 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one is CC(CC(=O)N1C2CC3CC1CC(OC(F)F)(C3)C2)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
The InChIKey is GXABQECAADLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O2/c1-12(16-11-26-18-4-2-3-17(23)20(16)18)5-19(28)27-14-6-13-7-15(27)10-22(8-13,9-14)29-21(24)25/h2-4,11-15,21,26H,5-10H2,1H3.
What are the key properties of 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one?
3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one has a molecular weight of 422.90 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-indol-3-yl)-1-[5-(difluoromethoxy)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one is sourced from PubChem (CID 71696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).