(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C28H23ClN2O3 — CID 1497556

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23ClN2O3/c1-17-6-8-18(9-7-17)25-24(26(32)19-10-12-21(29)13-11-19)27(33)28(34)31(25)15-14-20-16-30-23-5-3-2-4-22(20)23/h2-13,16,25,30,32H,14-15H2,1H3/t25-/m1/s1
InChIKeyDNYJCHRZUCTODT-RUZDIDTESA-N
MW470.96 g/mol
LogP5.79
Rot. Bonds5

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 1497556) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID1497556
Molecular FormulaC28H23ClN2O3
Molecular Weight470.96 g/mol
Exact Mass470.14
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23ClN2O3/c1-17-6-8-18(9-7-17)25-24(26(32)19-10-12-21(29)13-11-19)27(33)28(34)31(25)15-14-20-16-30-23-5-3-2-4-22(20)23/h2-13,16,25,30,32H,14-15H2,1H3/t25-/m1/s1
InChIKeyDNYJCHRZUCTODT-RUZDIDTESA-N
XLogP5.79
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4144223
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
carbon dioxide;4-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 176542615
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5299922
(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-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038189
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038208

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 1497556) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DNYJCHRZUCTODT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23ClN2O3/c1-17-6-8-18(9-7-17)25-24(26(32)19-10-12-21(29)13-11-19)27(33)28(34)31(25)15-14-20-16-30-23-5-3-2-4-22(20)23/h2-13,16,25,30,32H,14-15H2,1H3/t25-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 470.96 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1497556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).