1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione

C53H50F6N8O4 — CID 10653513

IUPAC1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=C(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)N(C)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C53H50F6N8O4/c1-62-48(68)44(46(50(62)70)66-26-22-64(23-27-66)34-14-10-12-32(30-34)52(54,55)56)42-36-16-6-8-18-38(36)60-40(42)20-4-3-5-21-41-43(37-17-7-9-19-39(37)61-41)45-47(51(71)63(2)49(45)69)67-28-24-65(25-29-67)35-15-11-13-33(31-35)53(57,58)59/h6-19,30-31,60-61H,3-5,20-29H2,1-2H3
InChIKeyWIEJJGSWVPKLIZ-UHFFFAOYSA-N
MW977.02 g/mol
LogP8.71
Rot. Bonds12

About 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione

1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 10653513) has the molecular formula C53H50F6N8O4 and a molecular weight of 977.02 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
PubChem CID10653513
Molecular FormulaC53H50F6N8O4
Molecular Weight977.02 g/mol
Exact Mass976.39
IUPAC Name1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=C(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)N(C)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C53H50F6N8O4/c1-62-48(68)44(46(50(62)70)66-26-22-64(23-27-66)34-14-10-12-32(30-34)52(54,55)56)42-36-16-6-8-18-38(36)60-40(42)20-4-3-5-21-41-43(37-17-7-9-19-39(37)61-41)45-47(51(71)63(2)49(45)69)67-28-24-65(25-29-67)35-15-11-13-33(31-35)53(57,58)59/h6-19,30-31,60-61H,3-5,20-29H2,1-2H3
InChIKeyWIEJJGSWVPKLIZ-UHFFFAOYSA-N
XLogP8.71
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.02
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione (CID 10653513) is 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione is CN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=C(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)N(C)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O.
What is the InChIKey of 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is WIEJJGSWVPKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50F6N8O4/c1-62-48(68)44(46(50(62)70)66-26-22-64(23-27-66)34-14-10-12-32(30-34)52(54,55)56)42-36-16-6-8-18-38(36)60-40(42)20-4-3-5-21-41-43(37-17-7-9-19-39(37)61-41)45-47(51(71)63(2)49(45)69)67-28-24-65(25-29-67)35-15-11-13-33(31-35)53(57,58)59/h6-19,30-31,60-61H,3-5,20-29H2,1-2H3.
What are the key properties of 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 977.02 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[3-[1-methyl-2,5-dioxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10653513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).