[2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium

C31H40F3N4O6+ — CID 118511619

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

[2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium (PubChem CID 118511619) has the molecular formula C31H40F3N4O6+ and a molecular weight of 621.68 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium
• PubChem CID: 118511619
• Molecular Formula: C31H40F3N4O6+
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.29
• IUPAC Name: [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium
• SMILES: CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3cc(C(F)(F)F)c4c3CCCC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C
• InChI: InChI=1S/C31H39F3N4O6/c1-18(39)43-22(17-38(2,3)4)15-28(41)44-21-11-8-19(9-12-21)36-25-14-20(10-13-23(25)30(35)42)37-16-24(31(32,33)34)29-26(37)6-5-7-27(29)40/h10,13-14,16,19,21-22H,5-9,11-12,15,17H2,1-4H3,(H2-,35,36,42)/p+1
• InChIKey: BQFWROIUHNATHV-UHFFFAOYSA-O
• XLogP: 4.41
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.41
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-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium?

The IUPAC name of [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium (CID 118511619) is [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium.

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

The canonical SMILES for [2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium is CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3cc(C(F)(F)F)c4c3CCCC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.

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

The InChIKey is BQFWROIUHNATHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39F3N4O6/c1-18(39)43-22(17-38(2,3)4)15-28(41)44-21-11-8-19(9-12-21)36-25-14-20(10-13-23(25)30(35)42)37-16-24(31(32,33)34)29-26(37)6-5-7-27(29)40/h10,13-14,16,19,21-22H,5-9,11-12,15,17H2,1-4H3,(H2-,35,36,42)/p+1.

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

[2-acetyloxy-4-[4-[2-carbamoyl-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium has a molecular weight of 621.68 g/mol, XLogP of 4.41, 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-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 118511619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).