1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

C22H22F3N3O2 — CID 118331390

About 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331390) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 118331390
• Molecular Formula: C22H22F3N3O2
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
• SMILES: CN(C)Cc1cn(-c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H22F3N3O2/c1-26(2)10-14-13-28(20-7-6-16(8-19(14)20)22(23,24)25)18-5-3-4-17(9-18)27-11-15(12-27)21(29)30/h3-9,13,15H,10-12H2,1-2H3,(H,29,30)
• InChIKey: ZLCLBQHYEKRDLW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118331390) is 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is CN(C)Cc1cn(-c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12.

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

The InChIKey is ZLCLBQHYEKRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-26(2)10-14-13-28(20-7-6-16(8-19(14)20)22(23,24)25)18-5-3-4-17(9-18)27-11-15(12-27)21(29)30/h3-9,13,15H,10-12H2,1-2H3,(H,29,30).

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

1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).