2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid

C27H20ClF3N2O4 — CID 142696019

About 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid

2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid (PubChem CID 142696019) has the molecular formula C27H20ClF3N2O4 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
• PubChem CID: 142696019
• Molecular Formula: C27H20ClF3N2O4
• Molecular Weight: 528.91 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
• SMILES: Cc1ccc(-n2c(O)c(/C=N/c3ccc(C=C(Cl)C(=O)O)cc3O)c3ccc(C(F)(F)F)cc32)cc1C
• InChI: InChI=1S/C27H20ClF3N2O4/c1-14-3-6-18(9-15(14)2)33-23-12-17(27(29,30)31)5-7-19(23)20(25(33)35)13-32-22-8-4-16(11-24(22)34)10-21(28)26(36)37/h3-13,34-35H,1-2H3,(H,36,37)/b21-10?,32-13+
• InChIKey: FCBBQBNGXMMDED-QKEPSRAZSA-N
• XLogP: 7.09
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.91
LogP ≤ 5	7.09
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?

The IUPAC name of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid (CID 142696019) is 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?

The canonical SMILES for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid is Cc1ccc(-n2c(O)c(/C=N/c3ccc(C=C(Cl)C(=O)O)cc3O)c3ccc(C(F)(F)F)cc32)cc1C.

What is the InChIKey of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?

The InChIKey is FCBBQBNGXMMDED-QKEPSRAZSA-N. The full InChI is InChI=1S/C27H20ClF3N2O4/c1-14-3-6-18(9-15(14)2)33-23-12-17(27(29,30)31)5-7-19(23)20(25(33)35)13-32-22-8-4-16(11-24(22)34)10-21(28)26(36)37/h3-13,34-35H,1-2H3,(H,36,37)/b21-10?,32-13+.

What are the key properties of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?

2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 528.91 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 142696019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).