2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid

C23H19Cl2F3N2O3 — CID 163759104

About 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid

2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid (PubChem CID 163759104) has the molecular formula C23H19Cl2F3N2O3 and a molecular weight of 499.32 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
• PubChem CID: 163759104
• Molecular Formula: C23H19Cl2F3N2O3
• Molecular Weight: 499.32 g/mol
• Exact Mass: 498.07
• IUPAC Name: 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
• SMILES: Cc1cc(C(F)(F)F)cc2ccn(Cc3c(Cl)ccc(C(=O)N4CC(CC(=O)O)C4)c3Cl)c12
• InChI: InChI=1S/C23H19Cl2F3N2O3/c1-12-6-15(23(26,27)28)8-14-4-5-29(21(12)14)11-17-18(24)3-2-16(20(17)25)22(33)30-9-13(10-30)7-19(31)32/h2-6,8,13H,7,9-11H2,1H3,(H,31,32)
• InChIKey: LWPXMMTWSVWUFP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.32
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid (CID 163759104) is 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid is Cc1cc(C(F)(F)F)cc2ccn(Cc3c(Cl)ccc(C(=O)N4CC(CC(=O)O)C4)c3Cl)c12.

What is the InChIKey of 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid?

The InChIKey is LWPXMMTWSVWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3/c1-12-6-15(23(26,27)28)8-14-4-5-29(21(12)14)11-17-18(24)3-2-16(20(17)25)22(33)30-9-13(10-30)7-19(31)32/h2-6,8,13H,7,9-11H2,1H3,(H,31,32).

What are the key properties of 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid?

2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 499.32 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 163759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).