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

C27H21F6N3O3 — CID 172833923

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

4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 172833923) has the molecular formula C27H21F6N3O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 172833923
• Molecular Formula: C27H21F6N3O3
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.15
• IUPAC Name: 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2n1C)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H21F6N3O3/c1-14(15-6-8-16(9-7-15)25(38)39)34-24(37)23-22(35-19-5-3-4-17(12-19)26(28,29)30)20-13-18(27(31,32)33)10-11-21(20)36(23)2/h3-14,35H,1-2H3,(H,34,37)(H,38,39)/t14-/m0/s1
• InChIKey: VWVBAVMEBYAAME-AWEZNQCLSA-N
• XLogP: 7.15
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (CID 172833923) is 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2n1C)c1ccc(C(=O)O)cc1.

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

The InChIKey is VWVBAVMEBYAAME-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H21F6N3O3/c1-14(15-6-8-16(9-7-15)25(38)39)34-24(37)23-22(35-19-5-3-4-17(12-19)26(28,29)30)20-13-18(27(31,32)33)10-11-21(20)36(23)2/h3-14,35H,1-2H3,(H,34,37)(H,38,39)/t14-/m0/s1.

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

4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 549.47 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 172833923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).