(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H25N3O4 — CID 1494629

IUPAC(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C28H25N3O4/c1-2-35-20-12-10-18(11-13-20)26(32)24-25(23-9-5-6-15-29-23)31(28(34)27(24)33)16-14-19-17-30-22-8-4-3-7-21(19)22/h3-13,15,17,25,30,32H,2,14,16H2,1H3/t25-/m1/s1
InChIKeyXEFPRLMXTRCOPE-RUZDIDTESA-N
MW467.53 g/mol
LogP4.63
Rot. Bonds7

About (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 1494629) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID1494629
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C28H25N3O4/c1-2-35-20-12-10-18(11-13-20)26(32)24-25(23-9-5-6-15-29-23)31(28(34)27(24)33)16-14-19-17-30-22-8-4-3-7-21(19)22/h3-13,15,17,25,30,32H,2,14,16H2,1H3/t25-/m1/s1
InChIKeyXEFPRLMXTRCOPE-RUZDIDTESA-N
XLogP4.63
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.63
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

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038464
(4E)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6023866
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038467
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 76535732
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496540
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696526

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 1494629) is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1.
What is the InChIKey of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is XEFPRLMXTRCOPE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25N3O4/c1-2-35-20-12-10-18(11-13-20)26(32)24-25(23-9-5-6-15-29-23)31(28(34)27(24)33)16-14-19-17-30-22-8-4-3-7-21(19)22/h3-13,15,17,25,30,32H,2,14,16H2,1H3/t25-/m1/s1.
What are the key properties of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 467.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1494629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).