formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C22H24N6O4 — CID 171709606

About formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 171709606) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 171709606
• Molecular Formula: C22H24N6O4
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.19
• IUPAC Name: formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: Cc1[nH]cnc1CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cnn(C)c1.O=CO
• InChI: InChI=1S/C21H22N6O2.CH2O2/c1-13-17(23-12-22-13)9-18(28)27-8-7-21(19(27)14-10-24-26(2)11-14)15-5-3-4-6-16(15)25-20(21)29;2-1-3/h3-6,10-12,19H,7-9H2,1-2H3,(H,22,23)(H,25,29);1H,(H,2,3)/t19-,21+;/m0./s1
• InChIKey: SPJNIWGPXYSNAU-LZAGWAHOSA-N
• XLogP: 1.56
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 171709606) is formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

What is the SMILES notation for formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cc1[nH]cnc1CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cnn(C)c1.O=CO.

What is the InChIKey of formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is SPJNIWGPXYSNAU-LZAGWAHOSA-N. The full InChI is InChI=1S/C21H22N6O2.CH2O2/c1-13-17(23-12-22-13)9-18(28)27-8-7-21(19(27)14-10-24-26(2)11-14)15-5-3-4-6-16(15)25-20(21)29;2-1-3/h3-6,10-12,19H,7-9H2,1-2H3,(H,22,23)(H,25,29);1H,(H,2,3)/t19-,21+;/m0./s1.

What are the key properties of formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 436.47 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 171709606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).