[5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate

C32H22ClF9N4O4 — CID 139991096

About [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate

[5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139991096) has the molecular formula C32H22ClF9N4O4 and a molecular weight of 732.99 g/mol. Its IUPAC name is [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139991096
• Molecular Formula: C32H22ClF9N4O4
• Molecular Weight: 732.99 g/mol
• Exact Mass: 732.12
• IUPAC Name: [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(Oc1c(Cl)ccc2c1c(-c1ccc(C(F)(F)F)cc1)c(CN1CCN(c3cccc4[nH]ccc34)CC1)n2OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H22ClF9N4O4/c33-20-8-9-23-26(27(20)49-28(47)31(37,38)39)25(17-4-6-18(7-5-17)30(34,35)36)24(46(23)50-29(48)32(40,41)42)16-44-12-14-45(15-13-44)22-3-1-2-21-19(22)10-11-43-21/h1-11,43H,12-16H2
• InChIKey: NGGPOUHCJMWYTD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.99
LogP ≤ 5	7.77
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 [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate (CID 139991096) is [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate is O=C(Oc1c(Cl)ccc2c1c(-c1ccc(C(F)(F)F)cc1)c(CN1CCN(c3cccc4[nH]ccc34)CC1)n2OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is NGGPOUHCJMWYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF9N4O4/c33-20-8-9-23-26(27(20)49-28(47)31(37,38)39)25(17-4-6-18(7-5-17)30(34,35)36)24(46(23)50-29(48)32(40,41)42)16-44-12-14-45(15-13-44)22-3-1-2-21-19(22)10-11-43-21/h1-11,43H,12-16H2.

What are the key properties of [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate?

[5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 732.99 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxy-3-[4-(trifluoromethyl)phenyl]indol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).