(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H23N3O3S — CID 108691772

IUPAC(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccs2)c2ccccc21
InChIInChI=1S/C28H23N3O3S/c1-30-16-17(18-7-3-5-10-22(18)30)12-13-31-25(23-11-6-14-35-23)24(27(33)28(31)34)26(32)20-15-29-21-9-4-2-8-19(20)21/h2-11,14-16,25,29,32H,12-13H2,1H3/b26-24-
InChIKeyBHXOKBZUWICRCA-LCUIJRPUSA-N
MW481.58 g/mol
LogP5.39
Rot. Bonds5

About (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108691772) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108691772
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccs2)c2ccccc21
InChIInChI=1S/C28H23N3O3S/c1-30-16-17(18-7-3-5-10-22(18)30)12-13-31-25(23-11-6-14-35-23)24(27(33)28(31)34)26(32)20-15-29-21-9-4-2-8-19(20)21/h2-11,14-16,25,29,32H,12-13H2,1H3/b26-24-
InChIKeyBHXOKBZUWICRCA-LCUIJRPUSA-N
XLogP5.39
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691793
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691831
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691804
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038189
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691781
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038208
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038703
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691801
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623417
(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623897
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605642
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622025

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108691772) is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccs2)c2ccccc21.
What is the InChIKey of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is BHXOKBZUWICRCA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-30-16-17(18-7-3-5-10-22(18)30)12-13-31-25(23-11-6-14-35-23)24(27(33)28(31)34)26(32)20-15-29-21-9-4-2-8-19(20)21/h2-11,14-16,25,29,32H,12-13H2,1H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 481.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108691772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).