(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H23BrN2O3 — CID 108681030

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23BrN2O3/c1-16(2)17-9-13-20(14-10-17)31-25(22-15-30-23-6-4-3-5-21(22)23)24(27(33)28(31)34)26(32)18-7-11-19(29)12-8-18/h3-16,25,30,32H,1-2H3/b26-24+
InChIKeyHWRMJRHRVYGCKV-SHHOIMCASA-N
MW515.41 g/mol
LogP6.68
Rot. Bonds4

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108681030) has the molecular formula C28H23BrN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108681030
Molecular FormulaC28H23BrN2O3
Molecular Weight515.41 g/mol
Exact Mass514.09
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23BrN2O3/c1-16(2)17-9-13-20(14-10-17)31-25(22-15-30-23-6-4-3-5-21(22)23)24(27(33)28(31)34)26(32)18-7-11-19(29)12-8-18/h3-16,25,30,32H,1-2H3/b26-24+
InChIKeyHWRMJRHRVYGCKV-SHHOIMCASA-N
XLogP6.68
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 56.68
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

(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681023
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681045
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681007
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681014
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681000
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646244
(4E)-1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681211
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603847
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681279
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108681030) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HWRMJRHRVYGCKV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H23BrN2O3/c1-16(2)17-9-13-20(14-10-17)31-25(22-15-30-23-6-4-3-5-21(22)23)24(27(33)28(31)34)26(32)18-7-11-19(29)12-8-18/h3-16,25,30,32H,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 515.41 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).