tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

C57H65BBrN7O8 — CID 159662623

About tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (PubChem CID 159662623) has the molecular formula C57H65BBrN7O8 and a molecular weight of 1066.90 g/mol. Its IUPAC name is tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.

Molecular Properties

• Compound Name: tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
• PubChem CID: 159662623
• Molecular Formula: C57H65BBrN7O8
• Molecular Weight: 1066.90 g/mol
• Exact Mass: 1065.42
• IUPAC Name: tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
• SMILES: CC(C)(C)OC(=O)N1c2ccccc2CC12CCN(c1ccc(Br)cc1)C2=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C1N(c2ccc(C3=CCN=C3)cc2)CCC12Cc1ccccc1N2
• InChI: InChI=1S/C22H23BrN2O3.C21H19N3O.C14H23BN2O4/c1-21(2,3)28-20(27)25-18-7-5-4-6-15(18)14-22(25)12-13-24(19(22)26)17-10-8-16(23)9-11-17;25-20-21(13-16-3-1-2-4-19(16)23-21)10-12-24(20)18-7-5-15(6-8-18)17-9-11-22-14-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-11H,12-14H2,1-3H3;1-9,14,23H,10-13H2;8-9H,1-7H3
• InChIKey: MSZUXLPHQQJZIO-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 157.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.90
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?

The IUPAC name of tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (CID 159662623) is tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.

What is the SMILES notation for tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?

The canonical SMILES for tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is CC(C)(C)OC(=O)N1c2ccccc2CC12CCN(c1ccc(Br)cc1)C2=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C1N(c2ccc(C3=CCN=C3)cc2)CCC12Cc1ccccc1N2.

What is the InChIKey of tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?

The InChIKey is MSZUXLPHQQJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3.C21H19N3O.C14H23BN2O4/c1-21(2,3)28-20(27)25-18-7-5-4-6-15(18)14-22(25)12-13-24(19(22)26)17-10-8-16(23)9-11-17;25-20-21(13-16-3-1-2-4-19(16)23-21)10-12-24(20)18-7-5-15(6-8-18)17-9-11-22-14-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h4-11H,12-14H2,1-3H3;1-9,14,23H,10-13H2;8-9H,1-7H3.

What are the key properties of tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?

tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one has a molecular weight of 1066.90 g/mol, XLogP of 10.19, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 159662623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).