(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C30H28N2O4 — CID 1497505

IUPAC(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H28N2O4/c1-3-36-23-14-12-20(13-15-23)27-26(28(33)21-10-8-19(2)9-11-21)29(34)30(35)32(27)17-16-22-18-31-25-7-5-4-6-24(22)25/h4-15,18,27,31,33H,3,16-17H2,1-2H3/t27-/m0/s1
InChIKeyBZNATCKMEBCUHQ-MHZLTWQESA-N
MW480.56 g/mol
LogP5.54
Rot. Bonds7

About (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1497505) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID1497505
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H28N2O4/c1-3-36-23-14-12-20(13-15-23)27-26(28(33)21-10-8-19(2)9-11-21)29(34)30(35)32(27)17-16-22-18-31-25-7-5-4-6-24(22)25/h4-15,18,27,31,33H,3,16-17H2,1-2H3/t27-/m0/s1
InChIKeyBZNATCKMEBCUHQ-MHZLTWQESA-N
XLogP5.54
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.54
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

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038464
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1494629
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(4E)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6023866

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1497505) is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is BZNATCKMEBCUHQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-36-23-14-12-20(13-15-23)27-26(28(33)21-10-8-19(2)9-11-21)29(34)30(35)32(27)17-16-22-18-31-25-7-5-4-6-24(22)25/h4-15,18,27,31,33H,3,16-17H2,1-2H3/t27-/m0/s1.
What are the key properties of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1497505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).