benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate

C26H25FN2O2S — CID 71246037

IUPACbenzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccc(Sc3ccc(F)cc3)cc12
InChIInChI=1S/C26H25FN2O2S/c27-20-6-8-21(9-7-20)32-22-10-11-24-23(16-22)26(18-28-24)12-14-29(15-13-26)25(30)31-17-19-4-2-1-3-5-19/h1-11,16,28H,12-15,17-18H2
InChIKeyCSAWNTOZOAPJOO-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.07
Rot. Bonds4

About benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate

benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate (PubChem CID 71246037) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
PubChem CID71246037
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Namebenzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccc(Sc3ccc(F)cc3)cc12
InChIInChI=1S/C26H25FN2O2S/c27-20-6-8-21(9-7-20)32-22-10-11-24-23(16-22)26(18-28-24)12-14-29(15-13-26)25(30)31-17-19-4-2-1-3-5-19/h1-11,16,28H,12-15,17-18H2
InChIKeyCSAWNTOZOAPJOO-UHFFFAOYSA-N
XLogP6.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane
CID 91597333
tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate
CID 70133710
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-fluorophenyl)-4-(2-oxopyrrolidin-3-yl)piperidine-1-carboxylate
CID 141232936
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate (CID 71246037) is benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccc(Sc3ccc(F)cc3)cc12.
What is the InChIKey of benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is CSAWNTOZOAPJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c27-20-6-8-21(9-7-20)32-22-10-11-24-23(16-22)26(18-28-24)12-14-29(15-13-26)25(30)31-17-19-4-2-1-3-5-19/h1-11,16,28H,12-15,17-18H2.
What are the key properties of benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71246037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).