(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

C29H26N2O4 — CID 108603654

IUPAC(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H26N2O4/c1-17(2)35-21-11-7-9-19(15-21)27(32)25-26(23-16-30-24-13-5-4-12-22(23)24)31(29(34)28(25)33)20-10-6-8-18(3)14-20/h4-17,26,30,32H,1-3H3/b27-25+
InChIKeyTWEXSUWUTUXEMN-IMVLJIQESA-N
MW466.54 g/mol
LogP5.89
Rot. Bonds5

About (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108603654) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108603654
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H26N2O4/c1-17(2)35-21-11-7-9-19(15-21)27(32)25-26(23-16-30-24-13-5-4-12-22(23)24)31(29(34)28(25)33)20-10-6-8-18(3)14-20/h4-17,26,30,32H,1-3H3/b27-25+
InChIKeyTWEXSUWUTUXEMN-IMVLJIQESA-N
XLogP5.89
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.89
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)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603653
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603684
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680862
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603659
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686396
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681133
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681007
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603847
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680954
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603740
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605655

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108603654) is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is TWEXSUWUTUXEMN-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26N2O4/c1-17(2)35-21-11-7-9-19(15-21)27(32)25-26(23-16-30-24-13-5-4-12-22(23)24)31(29(34)28(25)33)20-10-6-8-18(3)14-20/h4-17,26,30,32H,1-3H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).