1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one

C29H27NO3 — CID 3487364

About 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one (PubChem CID 3487364) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one.

Molecular Properties

• Compound Name: 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
• PubChem CID: 3487364
• Molecular Formula: C29H27NO3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.20
• IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
• SMILES: Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)C=CC=Cc3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C29H27NO3/c1-21-16-17-22(2)24(18-21)20-30-27-15-9-8-14-26(27)29(33,28(30)32)19-25(31)13-7-6-12-23-10-4-3-5-11-23/h3-18,33H,19-20H2,1-2H3
• InChIKey: PSFVPAFHAATMEL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?

The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one (CID 3487364) is 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one.

What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?

The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one is Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)C=CC=Cc3ccccc3)c3ccccc32)c1.

What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?

The InChIKey is PSFVPAFHAATMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-21-16-17-22(2)24(18-21)20-30-27-15-9-8-14-26(27)29(33,28(30)32)19-25(31)13-7-6-12-23-10-4-3-5-11-23/h3-18,33H,19-20H2,1-2H3.

What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one has a molecular weight of 437.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one is sourced from PubChem (CID 3487364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).