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

C25H25BrN2O4 — CID 108646722

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Br)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H25BrN2O4/c1-3-4-7-12-28-22(17-14-27-19-9-6-5-8-16(17)19)21(24(30)25(28)31)23(29)15-10-11-20(32-2)18(26)13-15/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+
InChIKeyACDKVPKANKPEAT-XTQSDGFTSA-N
MW497.39 g/mol
LogP5.55
Rot. Bonds7

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108646722) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108646722
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Br)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H25BrN2O4/c1-3-4-7-12-28-22(17-14-27-19-9-6-5-8-16(17)19)21(24(30)25(28)31)23(29)15-10-11-20(32-2)18(26)13-15/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+
InChIKeyACDKVPKANKPEAT-XTQSDGFTSA-N
XLogP5.55
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646726
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604240
(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646532
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646580
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646680
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646657
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646130
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646670
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646391
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646625

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (CID 108646722) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Br)c2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ACDKVPKANKPEAT-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-3-4-7-12-28-22(17-14-27-19-9-6-5-8-16(17)19)21(24(30)25(28)31)23(29)15-10-11-20(32-2)18(26)13-15/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 497.39 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).