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

C52H48F6N8O4 — CID 142647888

IUPAC3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=CC(=O)N(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C52H48F6N8O4/c1-61-49(69)46(47(50(61)70)64-23-21-62(22-24-64)34-13-9-11-32(29-34)51(53,54)55)45-37-16-6-8-18-40(37)60-42(45)20-4-2-3-19-41-44(36-15-5-7-17-39(36)59-41)38-31-43(67)66(48(38)68)65-27-25-63(26-28-65)35-14-10-12-33(30-35)52(56,57)58/h5-18,29-31,59-60H,2-4,19-28H2,1H3
InChIKeyHPSZUYWJIULTGH-UHFFFAOYSA-N
MW963.00 g/mol
LogP8.66
Rot. Bonds12

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

3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 142647888) has the molecular formula C52H48F6N8O4 and a molecular weight of 963.00 g/mol. Its IUPAC name is 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
PubChem CID142647888
Molecular FormulaC52H48F6N8O4
Molecular Weight963.00 g/mol
Exact Mass962.37
IUPAC Name3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=CC(=O)N(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C52H48F6N8O4/c1-61-49(69)46(47(50(61)70)64-23-21-62(22-24-64)34-13-9-11-32(29-34)51(53,54)55)45-37-16-6-8-18-40(37)60-42(45)20-4-2-3-19-41-44(36-15-5-7-17-39(36)59-41)38-31-43(67)66(48(38)68)65-27-25-63(26-28-65)35-14-10-12-33(30-35)52(56,57)58/h5-18,29-31,59-60H,2-4,19-28H2,1H3
InChIKeyHPSZUYWJIULTGH-UHFFFAOYSA-N
XLogP8.66
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.00
LogP ≤ 58.66
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 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-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 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione (CID 142647888) is 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione is CN1C(=O)C(c2c(CCCCCc3[nH]c4ccccc4c3C3=CC(=O)N(N4CCN(c5cccc(C(F)(F)F)c5)CC4)C3=O)[nH]c3ccccc23)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O.
What is the InChIKey of 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is HPSZUYWJIULTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F6N8O4/c1-61-49(69)46(47(50(61)70)64-23-21-62(22-24-64)34-13-9-11-32(29-34)51(53,54)55)45-37-16-6-8-18-40(37)60-42(45)20-4-2-3-19-41-44(36-15-5-7-17-39(36)59-41)38-31-43(67)66(48(38)68)65-27-25-63(26-28-65)35-14-10-12-33(30-35)52(56,57)58/h5-18,29-31,59-60H,2-4,19-28H2,1H3.
What are the key properties of 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione?
3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 963.00 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-[2,5-dioxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-3-yl]-1H-indol-2-yl]pentyl]-1H-indol-3-yl]-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 142647888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).