1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid

C25H23F3N2O3 — CID 53385199

IUPAC1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cn2cc(CCOCc3ccccn3)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O.C2HF3O2/c1-2-8-19(9-3-1)16-25-17-20(22-11-4-5-12-23(22)25)13-15-26-18-21-10-6-7-14-24-21;3-2(4,5)1(6)7/h1-12,14,17H,13,15-16,18H2;(H,6,7)
InChIKeyDQOIRQRJEVKYBR-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.48
Rot. Bonds7

About 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid

1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid (PubChem CID 53385199) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
PubChem CID53385199
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cn2cc(CCOCc3ccccn3)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O.C2HF3O2/c1-2-8-19(9-3-1)16-25-17-20(22-11-4-5-12-23(22)25)13-15-26-18-21-10-6-7-14-24-21;3-2(4,5)1(6)7/h1-12,14,17H,13,15-16,18H2;(H,6,7)
InChIKeyDQOIRQRJEVKYBR-UHFFFAOYSA-N
XLogP5.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid (CID 53385199) is 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Cn2cc(CCOCc3ccccn3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The InChIKey is DQOIRQRJEVKYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O.C2HF3O2/c1-2-8-19(9-3-1)16-25-17-20(22-11-4-5-12-23(22)25)13-15-26-18-21-10-6-7-14-24-21;3-2(4,5)1(6)7/h1-12,14,17H,13,15-16,18H2;(H,6,7).
What are the key properties of 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).