5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one

C24H22N2O2 — CID 57015297

About 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one

5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one (PubChem CID 57015297) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 57015297
• Molecular Formula: C24H22N2O2
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.17
• IUPAC Name: 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1ccc(-c2c(C=C3C(=O)Nc4ccc(N)cc43)oc3c2CCCC3)cc1
• InChI: InChI=1S/C24H22N2O2/c1-14-6-8-15(9-7-14)23-17-4-2-3-5-21(17)28-22(23)13-19-18-12-16(25)10-11-20(18)26-24(19)27/h6-13H,2-5,25H2,1H3,(H,26,27)
• InChIKey: AIMBETJFEDNQOU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 68.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one (CID 57015297) is 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one is Cc1ccc(-c2c(C=C3C(=O)Nc4ccc(N)cc43)oc3c2CCCC3)cc1.

What is the InChIKey of 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is AIMBETJFEDNQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-14-6-8-15(9-7-14)23-17-4-2-3-5-21(17)28-22(23)13-19-18-12-16(25)10-11-20(18)26-24(19)27/h6-13H,2-5,25H2,1H3,(H,26,27).

What are the key properties of 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 370.45 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57015297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).