[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone

C27H17Cl2F3N2O3 — CID 67244459

About [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone

[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone (PubChem CID 67244459) has the molecular formula C27H17Cl2F3N2O3 and a molecular weight of 545.34 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone.

Molecular Properties

• Compound Name: [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone
• PubChem CID: 67244459
• Molecular Formula: C27H17Cl2F3N2O3
• Molecular Weight: 545.34 g/mol
• Exact Mass: 544.06
• IUPAC Name: [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone
• SMILES: COc1ccc2c(c1)c(C(=O)c1ncc(-c3ccccc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H17Cl2F3N2O3/c1-36-18-9-10-21-19(12-18)23(24(35)26-33-13-22(37-26)15-5-3-2-4-6-15)25(27(30,31)32)34(21)14-16-7-8-17(28)11-20(16)29/h2-13H,14H2,1H3
• InChIKey: SYQJPHAFRLYZBS-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone?

The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone (CID 67244459) is [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone.

What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone?

The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone is COc1ccc2c(c1)c(C(=O)c1ncc(-c3ccccc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl.

What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone?

The InChIKey is SYQJPHAFRLYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N2O3/c1-36-18-9-10-21-19(12-18)23(24(35)26-33-13-22(37-26)15-5-3-2-4-6-15)25(27(30,31)32)34(21)14-16-7-8-17(28)11-20(16)29/h2-13H,14H2,1H3.

What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone?

[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone has a molecular weight of 545.34 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67244459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).