3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

C28H16F5N3O2 — CID 19429586

IUPAC3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3cc(F)ccc23)=C(c2c[nH]c3cc(F)ccc23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H16F5N3O2/c29-16-4-6-18-20(11-34-22(18)9-16)24-25(21-12-35-23-10-17(30)5-7-19(21)23)27(38)36(26(24)37)13-14-2-1-3-15(8-14)28(31,32)33/h1-12,34-35H,13H2
InChIKeyOQFZLRARJIJBGW-UHFFFAOYSA-N
MW521.45 g/mol
LogP6.43
Rot. Bonds4

About 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 19429586) has the molecular formula C28H16F5N3O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID19429586
Molecular FormulaC28H16F5N3O2
Molecular Weight521.45 g/mol
Exact Mass521.12
IUPAC Name3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3cc(F)ccc23)=C(c2c[nH]c3cc(F)ccc23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H16F5N3O2/c29-16-4-6-18-20(11-34-22(18)9-16)24-25(21-12-35-23-10-17(30)5-7-19(21)23)27(38)36(26(24)37)13-14-2-1-3-15(8-14)28(31,32)33/h1-12,34-35H,13H2
InChIKeyOQFZLRARJIJBGW-UHFFFAOYSA-N
XLogP6.43
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,20-difluoro-13-[[3-(trifluoromethyl)phenyl]methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 23208107
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110542915
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27687466
5-(2,5-difluorophenyl)-5-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 46815559
3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110558412
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86874108
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110581418

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (CID 19429586) is 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is O=C1C(c2c[nH]c3cc(F)ccc23)=C(c2c[nH]c3cc(F)ccc23)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is OQFZLRARJIJBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F5N3O2/c29-16-4-6-18-20(11-34-22(18)9-16)24-25(21-12-35-23-10-17(30)5-7-19(21)23)27(38)36(26(24)37)13-14-2-1-3-15(8-14)28(31,32)33/h1-12,34-35H,13H2.
What are the key properties of 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 521.45 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 19429586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).