3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid

C32H25F3N2O4 — CID 136595948

About 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid

3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid (PubChem CID 136595948) has the molecular formula C32H25F3N2O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
• PubChem CID: 136595948
• Molecular Formula: C32H25F3N2O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.18
• IUPAC Name: 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
• SMILES: C/C(=N\c1cccc(-c2cccc(C(=O)O)c2)c1O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C32H25F3N2O4/c1-17-12-18(2)14-23(13-17)37-27-16-22(32(33,34)35)10-11-25(27)28(30(37)39)19(3)36-26-9-5-8-24(29(26)38)20-6-4-7-21(15-20)31(40)41/h4-16,38-39H,1-3H3,(H,40,41)/b36-19+
• InChIKey: CICWNZFBRYEAAL-ODNPBWNPSA-N
• XLogP: 8.18
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?

The IUPAC name of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid (CID 136595948) is 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid.

What is the SMILES notation for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?

The canonical SMILES for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid is C/C(=N\c1cccc(-c2cccc(C(=O)O)c2)c1O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12.

What is the InChIKey of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?

The InChIKey is CICWNZFBRYEAAL-ODNPBWNPSA-N. The full InChI is InChI=1S/C32H25F3N2O4/c1-17-12-18(2)14-23(13-17)37-27-16-22(32(33,34)35)10-11-25(27)28(30(37)39)19(3)36-26-9-5-8-24(29(26)38)20-6-4-7-21(15-20)31(40)41/h4-16,38-39H,1-3H3,(H,40,41)/b36-19+.

What are the key properties of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?

3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid has a molecular weight of 558.56 g/mol, XLogP of 8.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136595948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).