1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

C23H28N4O4 — CID 171322445

About 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (PubChem CID 171322445) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

Molecular Properties

• Compound Name: 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• PubChem CID: 171322445
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• SMILES: Cn1cc(C2N(C(=O)C3CCCCC3)CCC23C(=O)Nc2ccccc23)cn1.O=CO
• InChI: InChI=1S/C22H26N4O2.CH2O2/c1-25-14-16(13-23-25)19-22(17-9-5-6-10-18(17)24-21(22)28)11-12-26(19)20(27)15-7-3-2-4-8-15;2-1-3/h5-6,9-10,13-15,19H,2-4,7-8,11-12H2,1H3,(H,24,28);1H,(H,2,3)
• InChIKey: SJRZCNZSYOGGIP-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The IUPAC name of 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (CID 171322445) is 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

What is the SMILES notation for 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The canonical SMILES for 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is Cn1cc(C2N(C(=O)C3CCCCC3)CCC23C(=O)Nc2ccccc23)cn1.O=CO.

What is the InChIKey of 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The InChIKey is SJRZCNZSYOGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.CH2O2/c1-25-14-16(13-23-25)19-22(17-9-5-6-10-18(17)24-21(22)28)11-12-26(19)20(27)15-7-3-2-4-8-15;2-1-3/h5-6,9-10,13-15,19H,2-4,7-8,11-12H2,1H3,(H,24,28);1H,(H,2,3).

What are the key properties of 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid has a molecular weight of 424.50 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is sourced from PubChem (CID 171322445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).