(2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

C23H24N6O4 — CID 171711902

About (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

(2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (PubChem CID 171711902) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

Molecular Properties

• Compound Name: (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• PubChem CID: 171711902
• Molecular Formula: C23H24N6O4
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.19
• IUPAC Name: (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• SMILES: CCc1ncc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2nccn2C)cn1.O=CO
• InChI: InChI=1S/C22H22N6O2.CH2O2/c1-3-17-24-12-14(13-25-17)20(29)28-10-8-22(18(28)19-23-9-11-27(19)2)15-6-4-5-7-16(15)26-21(22)30;2-1-3/h4-7,9,11-13,18H,3,8,10H2,1-2H3,(H,26,30);1H,(H,2,3)/t18-,22+;/m0./s1
• InChIKey: GQOABRJEXGBDSR-VNJAQMQMSA-N
• XLogP: 1.95
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The IUPAC name of (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (CID 171711902) is (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

What is the SMILES notation for (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The canonical SMILES for (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is CCc1ncc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2nccn2C)cn1.O=CO.

What is the InChIKey of (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The InChIKey is GQOABRJEXGBDSR-VNJAQMQMSA-N. The full InChI is InChI=1S/C22H22N6O2.CH2O2/c1-3-17-24-12-14(13-25-17)20(29)28-10-8-22(18(28)19-23-9-11-27(19)2)15-6-4-5-7-16(15)26-21(22)30;2-1-3/h4-7,9,11-13,18H,3,8,10H2,1-2H3,(H,26,30);1H,(H,2,3)/t18-,22+;/m0./s1.

What are the key properties of (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

(2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid has a molecular weight of 448.48 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is sourced from PubChem (CID 171711902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).