(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C31H29ClN2O4 — CID 108681323

About (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108681323) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108681323
• Molecular Formula: C31H29ClN2O4
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.18
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2c[nH]c3ccccc23)cc1Cl
• InChI: InChI=1S/C31H29ClN2O4/c1-17(2)16-38-26-12-10-20(13-19(26)4)29(35)27-28(23-15-33-25-8-6-5-7-22(23)25)34(31(37)30(27)36)21-11-9-18(3)24(32)14-21/h5-15,17,28,33,35H,16H2,1-4H3/b29-27+
• InChIKey: RXMVIHYIVMYHQF-ORIPQNMZSA-N
• XLogP: 7.10
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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 (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108681323) is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2c[nH]c3ccccc23)cc1Cl.

What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is RXMVIHYIVMYHQF-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-17(2)16-38-26-12-10-20(13-19(26)4)29(35)27-28(23-15-33-25-8-6-5-7-22(23)25)34(31(37)30(27)36)21-11-9-18(3)24(32)14-21/h5-15,17,28,33,35H,16H2,1-4H3/b29-27+.

What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 529.04 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).