tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate

C25H28N2O2 — CID 134955312

IUPACtert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(C)cc2)C12C=Nc1ccccc12
InChIInChI=1S/C25H28N2O2/c1-6-19-15-27(23(28)29-24(3,4)5)22(18-13-11-17(2)12-14-18)25(19)16-26-21-10-8-7-9-20(21)25/h6-14,16,19,22H,1,15H2,2-5H3/t19?,22-,25?/m0/s1
InChIKeyZJJLZEALRXUMQF-WQNVSQMQSA-N
MW388.51 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 134955312) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID134955312
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nametert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(C)cc2)C12C=Nc1ccccc12
InChIInChI=1S/C25H28N2O2/c1-6-19-15-27(23(28)29-24(3,4)5)22(18-13-11-17(2)12-14-18)25(19)16-26-21-10-8-7-9-20(21)25/h6-14,16,19,22H,1,15H2,2-5H3/t19?,22-,25?/m0/s1
InChIKeyZJJLZEALRXUMQF-WQNVSQMQSA-N
XLogP5.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-phenyl-2,3-dihydroindole-1-carboxylate
CID 11098457
tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 134955311
tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 135026078
tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
CID 135058963
Tert-butyl 5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 67375460
tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate
CID 167457150
tert-butyl (3R)-3-phenyl-2,3-dihydroindole-1-carboxylate
CID 101410494
Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
(3R,4'R)-1'-benzyl-4'-ethenylspiro[indole-3,3'-pyrrolidine]
CID 134947669
Tert-butyl 3-phenyl-2,3-dihydroindole-1-carboxylate
CID 135055152
tert-butyl (3R,3'R)-3'-ethenylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 135067536
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate (CID 134955312) is tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(C)cc2)C12C=Nc1ccccc12.
What is the InChIKey of tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is ZJJLZEALRXUMQF-WQNVSQMQSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-6-19-15-27(23(28)29-24(3,4)5)22(18-13-11-17(2)12-14-18)25(19)16-26-21-10-8-7-9-20(21)25/h6-14,16,19,22H,1,15H2,2-5H3/t19?,22-,25?/m0/s1.
What are the key properties of tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 134955312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).