[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate

C22H22F3N3O2 — CID 91601953

IUPAC[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(c2cn(Cc3ccccn3)c3ccc(OC(=O)C(F)(F)F)cc23)CC1
InChIInChI=1S/C22H22F3N3O2/c1-27-10-7-15(8-11-27)19-14-28(13-16-4-2-3-9-26-16)20-6-5-17(12-18(19)20)30-21(29)22(23,24)25/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3
InChIKeyRHJFLGGMYNJNKM-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.36
Rot. Bonds4

About [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate

[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 91601953) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate
PubChem CID91601953
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(c2cn(Cc3ccccn3)c3ccc(OC(=O)C(F)(F)F)cc23)CC1
InChIInChI=1S/C22H22F3N3O2/c1-27-10-7-15(8-11-27)19-14-28(13-16-4-2-3-9-26-16)20-6-5-17(12-18(19)20)30-21(29)22(23,24)25/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3
InChIKeyRHJFLGGMYNJNKM-UHFFFAOYSA-N
XLogP4.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate (CID 91601953) is [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate is CN1CCC(c2cn(Cc3ccccn3)c3ccc(OC(=O)C(F)(F)F)cc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is RHJFLGGMYNJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-27-10-7-15(8-11-27)19-14-28(13-16-4-2-3-9-26-16)20-6-5-17(12-18(19)20)30-21(29)22(23,24)25/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate?
[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 417.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91601953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).