1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

C26H26ClF3N2O2 — CID 58967734

IUPAC1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12)C(F)(F)F
InChIInChI=1S/C26H26ClF3N2O2/c27-17-6-10-20(11-7-17)34-21-14-18-8-9-19(15-21)32(18)13-3-12-31-16-23(25(33)26(28,29)30)22-4-1-2-5-24(22)31/h1-2,4-7,10-11,16,18-19,21H,3,8-9,12-15H2
InChIKeySKSJGCPXTQJWMN-UHFFFAOYSA-N
MW490.95 g/mol
LogP6.50
Rot. Bonds7

About 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58967734) has the molecular formula C26H26ClF3N2O2 and a molecular weight of 490.95 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID58967734
Molecular FormulaC26H26ClF3N2O2
Molecular Weight490.95 g/mol
Exact Mass490.16
IUPAC Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12)C(F)(F)F
InChIInChI=1S/C26H26ClF3N2O2/c27-17-6-10-20(11-7-17)34-21-14-18-8-9-19(15-21)32(18)13-3-12-31-16-23(25(33)26(28,29)30)22-4-1-2-5-24(22)31/h1-2,4-7,10-11,16,18-19,21H,3,8-9,12-15H2
InChIKeySKSJGCPXTQJWMN-UHFFFAOYSA-N
XLogP6.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 58967734) is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is SKSJGCPXTQJWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O2/c27-17-6-10-20(11-7-17)34-21-14-18-8-9-19(15-21)32(18)13-3-12-31-16-23(25(33)26(28,29)30)22-4-1-2-5-24(22)31/h1-2,4-7,10-11,16,18-19,21H,3,8-9,12-15H2.
What are the key properties of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 490.95 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58967734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).