2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C25H25F6N3O6 — CID 155856058

About 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856058) has the molecular formula C25H25F6N3O6 and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856058
• Molecular Formula: C25H25F6N3O6
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CCOC23CN(Cc2cccc4[nH]ccc24)C3)c1
• InChI: InChI=1S/C21H23N3O2.2C2HF3O2/c1-3-16(19-6-9-23-20(19)5-1)12-24-14-21(15-24)17(7-10-26-21)13-25-18-4-2-8-22-11-18;2*3-2(4,5)1(6)7/h1-6,8-9,11,17,23H,7,10,12-15H2;2*(H,6,7)
• InChIKey: JLVKFMIYXIAKKS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155856058) is 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CCOC23CN(Cc2cccc4[nH]ccc24)C3)c1.

What is the InChIKey of 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JLVKFMIYXIAKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.2C2HF3O2/c1-3-16(19-6-9-23-20(19)5-1)12-24-14-21(15-24)17(7-10-26-21)13-25-18-4-2-8-22-11-18;2*3-2(4,5)1(6)7/h1-6,8-9,11,17,23H,7,10,12-15H2;2*(H,6,7).

What are the key properties of 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).