2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid

C24H19NO4 — CID 57188893

About 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid

2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid (PubChem CID 57188893) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid
• PubChem CID: 57188893
• Molecular Formula: C24H19NO4
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.13
• IUPAC Name: 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid
• SMILES: O=C1Nc2ccc(C(=O)O)cc2C1=Cc1oc2c(c1-c1ccccc1)CCCC2
• InChI: InChI=1S/C24H19NO4/c26-23-18(17-12-15(24(27)28)10-11-19(17)25-23)13-21-22(14-6-2-1-3-7-14)16-8-4-5-9-20(16)29-21/h1-3,6-7,10-13H,4-5,8-9H2,(H,25,26)(H,27,28)
• InChIKey: DRDSBUWCXQPIQQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid?

The IUPAC name of 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid (CID 57188893) is 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid.

What is the SMILES notation for 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid?

The canonical SMILES for 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid is O=C1Nc2ccc(C(=O)O)cc2C1=Cc1oc2c(c1-c1ccccc1)CCCC2.

What is the InChIKey of 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid?

The InChIKey is DRDSBUWCXQPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-23-18(17-12-15(24(27)28)10-11-19(17)25-23)13-21-22(14-6-2-1-3-7-14)16-8-4-5-9-20(16)29-21/h1-3,6-7,10-13H,4-5,8-9H2,(H,25,26)(H,27,28).

What are the key properties of 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid?

2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 57188893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).