methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate

C28H23F6N3O3 — CID 167092922

About methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate (PubChem CID 167092922) has the molecular formula C28H23F6N3O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate
• PubChem CID: 167092922
• Molecular Formula: C28H23F6N3O3
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.16
• IUPAC Name: methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)NC(=O)c2c(Nc3cccc(C(F)(F)F)c3)c3cc(C(F)(F)F)ccc3n2C)cc1
• InChI: InChI=1S/C28H23F6N3O3/c1-15(16-7-9-17(10-8-16)26(39)40-3)35-25(38)24-23(36-20-6-4-5-18(13-20)27(29,30)31)21-14-19(28(32,33)34)11-12-22(21)37(24)2/h4-15,36H,1-3H3,(H,35,38)
• InChIKey: JAPRCTZXVCCHND-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate (CID 167092922) is methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(Nc3cccc(C(F)(F)F)c3)c3cc(C(F)(F)F)ccc3n2C)cc1.

What is the InChIKey of methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate?

The InChIKey is JAPRCTZXVCCHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O3/c1-15(16-7-9-17(10-8-16)26(39)40-3)35-25(38)24-23(36-20-6-4-5-18(13-20)27(29,30)31)21-14-19(28(32,33)34)11-12-22(21)37(24)2/h4-15,36H,1-3H3,(H,35,38).

What are the key properties of methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate?

methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 563.50 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167092922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).