tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate

C36H30N4O4 — CID 166441608

About tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate

tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate (PubChem CID 166441608) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
• PubChem CID: 166441608
• Molecular Formula: C36H30N4O4
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.23
• IUPAC Name: tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C=C(C#N)C#N)[C@@H](c1cccc3ccccc13)[C@H](c1ccccc1)N2O
• InChI: InChI=1S/C36H30N4O4/c1-35(2,3)44-34(42)39-30-19-10-9-18-28(30)36(33(39)41)29(20-23(21-37)22-38)31(32(40(36)43)25-13-5-4-6-14-25)27-17-11-15-24-12-7-8-16-26(24)27/h4-20,29,31-32,43H,1-3H3/t29-,31-,32+,36-/m1/s1
• InChIKey: ROFXDRPQIVDHCT-OBSOYVQYSA-N
• XLogP: 7.14
• TPSA: 117.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?

The IUPAC name of tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate (CID 166441608) is tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?

The canonical SMILES for tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C=C(C#N)C#N)[C@@H](c1cccc3ccccc13)[C@H](c1ccccc1)N2O.

What is the InChIKey of tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?

The InChIKey is ROFXDRPQIVDHCT-OBSOYVQYSA-N. The full InChI is InChI=1S/C36H30N4O4/c1-35(2,3)44-34(42)39-30-19-10-9-18-28(30)36(33(39)41)29(20-23(21-37)22-38)31(32(40(36)43)25-13-5-4-6-14-25)27-17-11-15-24-12-7-8-16-26(24)27/h4-20,29,31-32,43H,1-3H3/t29-,31-,32+,36-/m1/s1.

What are the key properties of tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?

tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate has a molecular weight of 582.66 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate is sourced from PubChem (CID 166441608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).