(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

C27H21ClN2O4 — CID 108676583

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676583) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108676583
• Molecular Formula: C27H21ClN2O4
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.12
• IUPAC Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(O)c(Cl)c2)c1
• InChI: InChI=1S/C27H21ClN2O4/c1-14-9-15(2)11-17(10-14)30-24(16-7-8-22(31)20(28)12-16)23(26(33)27(30)34)25(32)19-13-29-21-6-4-3-5-18(19)21/h3-13,24,29,31-32H,1-2H3/b25-23-
• InChIKey: SGPVZJBNAZSTRE-BZZOAKBMSA-N
• XLogP: 5.77
• TPSA: 93.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 108676583) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(O)c(Cl)c2)c1.

What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SGPVZJBNAZSTRE-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-14-9-15(2)11-17(10-14)30-24(16-7-8-22(31)20(28)12-16)23(26(33)27(30)34)25(32)19-13-29-21-6-4-3-5-18(19)21/h3-13,24,29,31-32H,1-2H3/b25-23-.

What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 472.93 g/mol, XLogP of 5.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).