(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C27H24N2O4 — CID 108608098

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccco2)cc1C
InChIInChI=1S/C27H24N2O4/c1-16-9-10-18(14-17(16)2)25(30)23-24(22-8-5-13-33-22)29(27(32)26(23)31)12-11-19-15-28-21-7-4-3-6-20(19)21/h3-10,13-15,24,28,30H,11-12H2,1-2H3/b25-23-
InChIKeyHPJLBAWGITZVLV-BZZOAKBMSA-N
MW440.50 g/mol
LogP5.04
Rot. Bonds5

About (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108608098) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID108608098
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccco2)cc1C
InChIInChI=1S/C27H24N2O4/c1-16-9-10-18(14-17(16)2)25(30)23-24(22-8-5-13-33-22)29(27(32)26(23)31)12-11-19-15-28-21-7-4-3-6-20(19)21/h3-10,13-15,24,28,30H,11-12H2,1-2H3/b25-23-
InChIKeyHPJLBAWGITZVLV-BZZOAKBMSA-N
XLogP5.04
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.04
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

(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6239378
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108608096
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690660
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646580
(4Z)-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108656675
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657374
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690625
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(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-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695845
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 108608098) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccco2)cc1C.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is HPJLBAWGITZVLV-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-16-9-10-18(14-17(16)2)25(30)23-24(22-8-5-13-33-22)29(27(32)26(23)31)12-11-19-15-28-21-7-4-3-6-20(19)21/h3-10,13-15,24,28,30H,11-12H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).