1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

C25H25F3N2O3 — CID 118325085

About 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325085) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 118325085
• Molecular Formula: C25H25F3N2O3
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.18
• IUPAC Name: 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(c2cccc(-n3cc(CC4CCOCC4)c4cc(C(F)(F)F)ccc43)c2)C1
• InChI: InChI=1S/C25H25F3N2O3/c26-25(27,28)19-4-5-23-22(11-19)17(10-16-6-8-33-9-7-16)15-30(23)21-3-1-2-20(12-21)29-13-18(14-29)24(31)32/h1-5,11-12,15-16,18H,6-10,13-14H2,(H,31,32)
• InChIKey: SCTMBGLQMXMCPE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118325085) is 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-n3cc(CC4CCOCC4)c4cc(C(F)(F)F)ccc43)c2)C1.

What is the InChIKey of 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?

The InChIKey is SCTMBGLQMXMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c26-25(27,28)19-4-5-23-22(11-19)17(10-16-6-8-33-9-7-16)15-30(23)21-3-1-2-20(12-21)29-13-18(14-29)24(31)32/h1-5,11-12,15-16,18H,6-10,13-14H2,(H,31,32).

What are the key properties of 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?

1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 458.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).