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

C30H27ClN2O3 — CID 108718073

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

(4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108718073) has the molecular formula C30H27ClN2O3 and a molecular weight of 499.01 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108718073
• Molecular Formula: C30H27ClN2O3
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.17
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H27ClN2O3/c1-17-22(31)9-7-11-24(17)33-26(18-12-14-19(15-13-18)30(2,3)4)25(28(35)29(33)36)27(34)21-16-32-23-10-6-5-8-20(21)23/h5-16,26,32,34H,1-4H3/b27-25-
• InChIKey: XMCGDZFGLQVGPP-RFBIWTDZSA-N
• XLogP: 7.05
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	7.05
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)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 108718073) is (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is XMCGDZFGLQVGPP-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H27ClN2O3/c1-17-22(31)9-7-11-24(17)33-26(18-12-14-19(15-13-18)30(2,3)4)25(28(35)29(33)36)27(34)21-16-32-23-10-6-5-8-20(21)23/h5-16,26,32,34H,1-4H3/b27-25-.

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

(4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.01 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108718073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).