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

C24H25FN2O2 — CID 134955311

IUPACtert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)C12C=Nc1ccccc12
InChIInChI=1S/C24H25FN2O2/c1-5-17-14-27(22(28)29-23(2,3)4)21(16-10-12-18(25)13-11-16)24(17)15-26-20-9-7-6-8-19(20)24/h5-13,15,17,21H,1,14H2,2-4H3/t17?,21-,24?/m0/s1
InChIKeyAPTKVYOFGXDNKB-LBVATQBMSA-N
MW392.47 g/mol
LogP5.57
Rot. Bonds2

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

tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 134955311) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID134955311
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Nametert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)C12C=Nc1ccccc12
InChIInChI=1S/C24H25FN2O2/c1-5-17-14-27(22(28)29-23(2,3)4)21(16-10-12-18(25)13-11-16)24(17)15-26-20-9-7-6-8-19(20)24/h5-13,15,17,21H,1,14H2,2-4H3/t17?,21-,24?/m0/s1
InChIKeyAPTKVYOFGXDNKB-LBVATQBMSA-N
XLogP5.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.57
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'-(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-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59004058
2'-Tert-butyl-5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylic acid
CID 67374721
Tert-butyl 5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 67375460
tert-butyl 5-fluoro-1'-pentylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 69506155
tert-butyl 1'-[[(1R,2R,5R)-2,5-dimethylcyclohex-3-en-1-yl]methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 89712854
Tert-butyl 6-(4-fluorobenzyl)-3,3-dimethylindoline-1-carboxylate
CID 90102759
tert-butyl 4-fluoro-3,3-dimethyl-2H-indole-1-carboxylate
CID 90124358
Tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
CID 118195861
tert-butyl 5-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
CID 152819113
tert-butyl 4,6-difluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
CID 160870340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate (CID 134955311) is tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)C12C=Nc1ccccc12.
What is the InChIKey of tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is APTKVYOFGXDNKB-LBVATQBMSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-5-17-14-27(22(28)29-23(2,3)4)21(16-10-12-18(25)13-11-16)24(17)15-26-20-9-7-6-8-19(20)24/h5-13,15,17,21H,1,14H2,2-4H3/t17?,21-,24?/m0/s1.
What are the key properties of tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 5.57, 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-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 134955311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).