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

C48H40F9N7O7 — CID 139991097

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

[2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 139991097) has the molecular formula C48H40F9N7O7 and a molecular weight of 997.87 g/mol. Its IUPAC name is [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139991097
• Molecular Formula: C48H40F9N7O7
• Molecular Weight: 997.87 g/mol
• Exact Mass: 997.28
• IUPAC Name: [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)N1CCN(Cc2c(-c3ccc(-c4c(CN5CCN(c6cccc7[nH]ccc67)CC5)[nH]c5ccccc45)cc3)c3c(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)ccc3n2OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C48H40F9N7O7/c1-27(65)62-21-17-61(18-22-62)26-37-40(41-36(64(37)71-45(68)48(55,56)57)13-14-38(69-43(66)46(49,50)51)42(41)70-44(67)47(52,53)54)29-11-9-28(10-12-29)39-31-5-2-3-6-33(31)59-34(39)25-60-19-23-63(24-20-60)35-8-4-7-32-30(35)15-16-58-32/h2-16,58-59H,17-26H2,1H3
• InChIKey: UIJJJOPERFWHQN-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.87
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate (CID 139991097) is [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate is CC(=O)N1CCN(Cc2c(-c3ccc(-c4c(CN5CCN(c6cccc7[nH]ccc67)CC5)[nH]c5ccccc45)cc3)c3c(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)ccc3n2OC(=O)C(F)(F)F)CC1.

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

The InChIKey is UIJJJOPERFWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F9N7O7/c1-27(65)62-21-17-61(18-22-62)26-37-40(41-36(64(37)71-45(68)48(55,56)57)13-14-38(69-43(66)46(49,50)51)42(41)70-44(67)47(52,53)54)29-11-9-28(10-12-29)39-31-5-2-3-6-33(31)59-34(39)25-60-19-23-63(24-20-60)35-8-4-7-32-30(35)15-16-58-32/h2-16,58-59H,17-26H2,1H3.

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

[2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 997.87 g/mol, XLogP of 8.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-acetylpiperazin-1-yl)methyl]-3-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]-1,4-bis[(2,2,2-trifluoroacetyl)oxy]indol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).