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

C28H22BrFN2O4 — CID 74836500

IUPAC5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1Br
InChIInChI=1S/C28H22BrFN2O4/c1-36-23-14-17(8-11-21(23)29)25-24(26(33)16-6-9-19(30)10-7-16)27(34)28(35)32(25)13-12-18-15-31-22-5-3-2-4-20(18)22/h2-11,14-15,25,31,33H,12-13H2,1H3
InChIKeyQGPIUZBKVRZUCT-UHFFFAOYSA-N
MW549.40 g/mol
LogP5.74
Rot. Bonds6

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

5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 74836500) has the molecular formula C28H22BrFN2O4 and a molecular weight of 549.40 g/mol. Its IUPAC name is 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID74836500
Molecular FormulaC28H22BrFN2O4
Molecular Weight549.40 g/mol
Exact Mass548.07
IUPAC Name5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1Br
InChIInChI=1S/C28H22BrFN2O4/c1-36-23-14-17(8-11-21(23)29)25-24(26(33)16-6-9-19(30)10-7-16)27(34)28(35)32(25)13-12-18-15-31-22-5-3-2-4-20(18)22/h2-11,14-15,25,31,33H,12-13H2,1H3
InChIKeyQGPIUZBKVRZUCT-UHFFFAOYSA-N
XLogP5.74
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 42647635
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496559
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496557
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496606
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 76535732
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496540
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690625
4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4126723
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496536

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 74836500) is 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is QGPIUZBKVRZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN2O4/c1-36-23-14-17(8-11-21(23)29)25-24(26(33)16-6-9-19(30)10-7-16)27(34)28(35)32(25)13-12-18-15-31-22-5-3-2-4-20(18)22/h2-11,14-15,25,31,33H,12-13H2,1H3.
What are the key properties of 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 549.40 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 74836500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).