4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid

C26H22F3N3O3 — CID 167092434

About 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 167092434) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 167092434
• Molecular Formula: C26H22F3N3O3
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H22F3N3O3/c1-15(16-10-12-17(13-11-16)25(34)35)30-24(33)23-22(20-8-3-4-9-21(20)32(23)2)31-19-7-5-6-18(14-19)26(27,28)29/h3-15,31H,1-2H3,(H,30,33)(H,34,35)/t15-/m1/s1
• InChIKey: BBJLZNHEYIHTCB-OAHLLOKOSA-N
• XLogP: 6.13
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (CID 167092434) is 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1.

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

The InChIKey is BBJLZNHEYIHTCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-15(16-10-12-17(13-11-16)25(34)35)30-24(33)23-22(20-8-3-4-9-21(20)32(23)2)31-19-7-5-6-18(14-19)26(27,28)29/h3-15,31H,1-2H3,(H,30,33)(H,34,35)/t15-/m1/s1.

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

4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 167092434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).