methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate

C33H29N3O5 — CID 57054222

About methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate

methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate (PubChem CID 57054222) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate
• PubChem CID: 57054222
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=Cc2oc4c(c2CNc2ccccc2)CCCC4)C(=O)N3)cc1
• InChI: InChI=1S/C33H29N3O5/c1-40-33(39)21-13-11-20(12-14-21)31(37)35-23-15-16-28-25(17-23)26(32(38)36-28)18-30-27(19-34-22-7-3-2-4-8-22)24-9-5-6-10-29(24)41-30/h2-4,7-8,11-18,34H,5-6,9-10,19H2,1H3,(H,35,37)(H,36,38)
• InChIKey: IVZOZMOTNASXBP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate?

The IUPAC name of methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate (CID 57054222) is methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=Cc2oc4c(c2CNc2ccccc2)CCCC4)C(=O)N3)cc1.

What is the InChIKey of methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate?

The InChIKey is IVZOZMOTNASXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-40-33(39)21-13-11-20(12-14-21)31(37)35-23-15-16-28-25(17-23)26(32(38)36-28)18-30-27(19-34-22-7-3-2-4-8-22)24-9-5-6-10-29(24)41-30/h2-4,7-8,11-18,34H,5-6,9-10,19H2,1H3,(H,35,37)(H,36,38).

What are the key properties of methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate?

methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate has a molecular weight of 547.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 57054222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).