(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C27H20BrFN2O3 — CID 1496557

IUPAC(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C27H20BrFN2O3/c28-19-9-5-16(6-10-19)24-23(25(32)17-7-11-20(29)12-8-17)26(33)27(34)31(24)14-13-18-15-30-22-4-2-1-3-21(18)22/h1-12,15,24,30,32H,13-14H2/t24-/m0/s1
InChIKeyIUJCKDSTCYJAEC-DEOSSOPVSA-N
MW519.37 g/mol
LogP5.73
Rot. Bonds5

About (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1496557) has the molecular formula C27H20BrFN2O3 and a molecular weight of 519.37 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID1496557
Molecular FormulaC27H20BrFN2O3
Molecular Weight519.37 g/mol
Exact Mass518.06
IUPAC Name(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C27H20BrFN2O3/c28-19-9-5-16(6-10-19)24-23(25(32)17-7-11-20(29)12-8-17)26(33)27(34)31(24)14-13-18-15-30-22-4-2-1-3-21(18)22/h1-12,15,24,30,32H,13-14H2/t24-/m0/s1
InChIKeyIUJCKDSTCYJAEC-DEOSSOPVSA-N
XLogP5.73
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496536
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(4Z)-5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 42647635
5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 74836500
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496559
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038703
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496540
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1496557) is (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is IUJCKDSTCYJAEC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20BrFN2O3/c28-19-9-5-16(6-10-19)24-23(25(32)17-7-11-20(29)12-8-17)26(33)27(34)31(24)14-13-18-15-30-22-4-2-1-3-21(18)22/h1-12,15,24,30,32H,13-14H2/t24-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 519.37 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1496557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).