[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate

C32H26F6N4O4 — CID 139991090

About [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate

[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139991090) has the molecular formula C32H26F6N4O4 and a molecular weight of 644.57 g/mol. Its IUPAC name is [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139991090
• Molecular Formula: C32H26F6N4O4
• Molecular Weight: 644.57 g/mol
• Exact Mass: 644.19
• IUPAC Name: [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccccc1-c1c(CN2CCN(c3cccc4[nH]ccc34)CC2)n(OC(=O)C(F)(F)F)c2cccc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C32H26F6N4O4/c1-19-6-2-3-7-20(19)27-25(18-40-14-16-41(17-15-40)23-9-4-8-22-21(23)12-13-39-22)42(46-30(44)32(36,37)38)24-10-5-11-26(28(24)27)45-29(43)31(33,34)35/h2-13,39H,14-18H2,1H3
• InChIKey: OWZSRUPCRZUXPM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate (CID 139991090) is [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate is Cc1ccccc1-c1c(CN2CCN(c3cccc4[nH]ccc34)CC2)n(OC(=O)C(F)(F)F)c2cccc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is OWZSRUPCRZUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N4O4/c1-19-6-2-3-7-20(19)27-25(18-40-14-16-41(17-15-40)23-9-4-8-22-21(23)12-13-39-22)42(46-30(44)32(36,37)38)24-10-5-11-26(28(24)27)45-29(43)31(33,34)35/h2-13,39H,14-18H2,1H3.

What are the key properties of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?

[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 644.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139991090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).