1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid

C22H22F3N3O2 — CID 151295877

About 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 151295877) 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)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 151295877
• Molecular Formula: C22H22F3N3O2
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
• SMILES: CN(C)Cc1c(-c2cccc(N3CC(C(=O)O)C3)c2)[nH]c2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H22F3N3O2/c1-27(2)12-18-17-9-15(22(23,24)25)6-7-19(17)26-20(18)13-4-3-5-16(8-13)28-10-14(11-28)21(29)30/h3-9,14,26H,10-12H2,1-2H3,(H,29,30)
• InChIKey: OBJWZARFTKSSKS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid (CID 151295877) is 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid is CN(C)Cc1c(-c2cccc(N3CC(C(=O)O)C3)c2)[nH]c2ccc(C(F)(F)F)cc12.

What is the InChIKey of 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid?

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

What are the key properties of 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid?

1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 151295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).