[3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium

C28H25ClF3N2O6+ — CID 163199712

About [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium

[3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium (PubChem CID 163199712) has the molecular formula C28H25ClF3N2O6+ and a molecular weight of 577.96 g/mol. Its IUPAC name is [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium.

Molecular Properties

• Compound Name: [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium
• PubChem CID: 163199712
• Molecular Formula: C28H25ClF3N2O6+
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.13
• IUPAC Name: [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium
• SMILES: COc1cc(/[NH+]=C(/C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C28H24ClF3N2O6/c1-38-22-13-20(14-23(15-22)39-12-2-3-25(35)36)33-26(18-4-7-19(29)8-5-18)27(37)34-11-10-17-6-9-21(16-24(17)34)40-28(30,31)32/h4-9,13-16H,2-3,10-12H2,1H3,(H,35,36)/p+1/b33-26+
• InChIKey: RTAGDFPMOHHOJZ-MHTZHOPKSA-O
• XLogP: 4.28
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium?

The IUPAC name of [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium (CID 163199712) is [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium.

What is the SMILES notation for [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium?

The canonical SMILES for [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium is COc1cc(/[NH+]=C(/C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium?

The InChIKey is RTAGDFPMOHHOJZ-MHTZHOPKSA-O. The full InChI is InChI=1S/C28H24ClF3N2O6/c1-38-22-13-20(14-23(15-22)39-12-2-3-25(35)36)33-26(18-4-7-19(29)8-5-18)27(37)34-11-10-17-6-9-21(16-24(17)34)40-28(30,31)32/h4-9,13-16H,2-3,10-12H2,1H3,(H,35,36)/p+1/b33-26+.

What are the key properties of [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium?

[3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium has a molecular weight of 577.96 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium is sourced from PubChem (CID 163199712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).