1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide

C28H28ClN7O3 — CID 163373090

About 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide

1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide (PubChem CID 163373090) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide
• PubChem CID: 163373090
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)c1cn(-c2cccc(Cl)c2)nn1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C28H28ClN7O3/c1-27(2,3)13-22(31-24(37)23-15-36(34-33-23)18-8-6-7-17(29)11-18)25(38)35-16-28(12-19(35)14-30)20-9-4-5-10-21(20)32-26(28)39/h4-11,15,19,22H,12-13,16H2,1-3H3,(H,31,37)(H,32,39)/t19-,22-,28-/m0/s1
• InChIKey: ZKKVLWIEBYIVGZ-FGJOCGMUSA-N
• XLogP: 3.47
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide (CID 163373090) is 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide is CC(C)(C)C[C@H](NC(=O)c1cn(-c2cccc(Cl)c2)nn1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide?

The InChIKey is ZKKVLWIEBYIVGZ-FGJOCGMUSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-27(2,3)13-22(31-24(37)23-15-36(34-33-23)18-8-6-7-17(29)11-18)25(38)35-16-28(12-19(35)14-30)20-9-4-5-10-21(20)32-26(28)39/h4-11,15,19,22H,12-13,16H2,1-3H3,(H,31,37)(H,32,39)/t19-,22-,28-/m0/s1.

What are the key properties of 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide?

1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 163373090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).