4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid

C28H25ClF4N2O6 — CID 146958342

About 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 146958342) has the molecular formula C28H25ClF4N2O6 and a molecular weight of 596.96 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 146958342
• Molecular Formula: C28H25ClF4N2O6
• Molecular Weight: 596.96 g/mol
• Exact Mass: 596.13
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(=C(O)N2CCc3cc(F)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C28H25ClF4N2O6/c1-39-20-12-19(13-21(14-20)40-10-2-3-25(36)37)34-26(16-4-6-18(29)7-5-16)27(38)35-9-8-17-11-22(30)24(15-23(17)35)41-28(31,32)33/h4-7,11-15,34,38H,2-3,8-10H2,1H3,(H,36,37)
• InChIKey: AYUVCVGLOWOEAT-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.96
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid (CID 146958342) is 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(=C(O)N2CCc3cc(F)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is AYUVCVGLOWOEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N2O6/c1-39-20-12-19(13-21(14-20)40-10-2-3-25(36)37)34-26(16-4-6-18(29)7-5-16)27(38)35-9-8-17-11-22(30)24(15-23(17)35)41-28(31,32)33/h4-7,11-15,34,38H,2-3,8-10H2,1H3,(H,36,37).

What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 596.96 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-hydroxyethenyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 146958342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).