[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride

C34H46ClF3N4O6 — CID 118511711

About [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride

[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 118511711) has the molecular formula C34H46ClF3N4O6 and a molecular weight of 699.21 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
• PubChem CID: 118511711
• Molecular Formula: C34H46ClF3N4O6
• Molecular Weight: 699.21 g/mol
• Exact Mass: 698.31
• IUPAC Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
• SMILES: CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3c(C)c(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C34H45F3N4O6.ClH/c1-19-31(34(35,36)37)30-27(16-33(3,4)17-28(30)43)40(19)22-10-13-25(32(38)45)26(14-22)39-21-8-11-23(12-9-21)47-29(44)15-24(46-20(2)42)18-41(5,6)7;/h10,13-14,21,23-24H,8-9,11-12,15-18H2,1-7H3,(H2-,38,39,45);1H
• InChIKey: DPPNNUJISYHXBV-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.21
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The IUPAC name of [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride (CID 118511711) is [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride.

What is the SMILES notation for [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The canonical SMILES for [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride is CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3c(C)c(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.[Cl-].

What is the InChIKey of [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

The InChIKey is DPPNNUJISYHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N4O6.ClH/c1-19-31(34(35,36)37)30-27(16-33(3,4)17-28(30)43)40(19)22-10-13-25(32(38)45)26(14-22)39-21-8-11-23(12-9-21)47-29(44)15-24(46-20(2)42)18-41(5,6)7;/h10,13-14,21,23-24H,8-9,11-12,15-18H2,1-7H3,(H2-,38,39,45);1H.

What are the key properties of [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride?

[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 699.21 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 118511711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).