(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

C27H30N2O3 — CID 108620734

About (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108620734) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108620734
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H30N2O3/c1-5-6-15-29-23(17-11-13-18(14-12-17)27(2,3)4)22(25(31)26(29)32)24(30)20-16-28-21-10-8-7-9-19(20)21/h7-14,16,23,28,30H,5-6,15H2,1-4H3/b24-22-
• InChIKey: NUMMHIBYAMNZLJ-GYHWCHFESA-N
• XLogP: 5.69
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 108620734) is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is NUMMHIBYAMNZLJ-GYHWCHFESA-N. The full InChI is InChI=1S/C27H30N2O3/c1-5-6-15-29-23(17-11-13-18(14-12-17)27(2,3)4)22(25(31)26(29)32)24(30)20-16-28-21-10-8-7-9-19(20)21/h7-14,16,23,28,30H,5-6,15H2,1-4H3/b24-22-.

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

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 430.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).