(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C28H23BrN2O4 — CID 108695531

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23BrN2O4/c1-16-13-18(9-12-22(16)29)26(32)24-25(21-14-30-23-6-4-3-5-20(21)23)31(28(34)27(24)33)15-17-7-10-19(35-2)11-8-17/h3-14,25,30,32H,15H2,1-2H3/b26-24+
InChIKeyXXBYMEICYRZFDR-SHHOIMCASA-N
MW531.41 g/mol
LogP5.87
Rot. Bonds5

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108695531) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108695531
Molecular FormulaC28H23BrN2O4
Molecular Weight531.41 g/mol
Exact Mass530.08
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23BrN2O4/c1-16-13-18(9-12-22(16)29)26(32)24-25(21-14-30-23-6-4-3-5-20(21)23)31(28(34)27(24)33)15-17-7-10-19(35-2)11-8-17/h3-14,25,30,32H,15H2,1-2H3/b26-24+
InChIKeyXXBYMEICYRZFDR-SHHOIMCASA-N
XLogP5.87
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 55.87
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

c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
4-bromo-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 73776615
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 5832188
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-(4-methoxyphenyl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60170691
H-Tyr-Pro-Trp-Phe(4-Br)-NH2
CID 122191842
4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-YL)ethyl]-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3157589
(S)-2-(2-Bromo-benzoylamino)-3-(5-methoxy-1H-indol-3-yl)-propionic acid
CID 44264648
(S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-(1H-indol-3-yl)-propionic acid
CID 44305160
N-(3-bromo-4-methoxybenzyl)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-4-(1H-indol-3-yl)butanamide
CID 44434715
2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
CID 155517781
2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
CID 155530403

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108695531) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is XXBYMEICYRZFDR-SHHOIMCASA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-16-13-18(9-12-22(16)29)26(32)24-25(21-14-30-23-6-4-3-5-20(21)23)31(28(34)27(24)33)15-17-7-10-19(35-2)11-8-17/h3-14,25,30,32H,15H2,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 531.41 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).