1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C23H23F2N3O4S — CID 168997149

IUPAC1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESC[C@@H](COc1cc(F)c(S(C)(=O)=O)c(F)c1)N1CCC2(CC1)C(=O)Nc1ccc(C#N)cc12
InChIInChI=1S/C23H23F2N3O4S/c1-14(13-32-16-10-18(24)21(19(25)11-16)33(2,30)31)28-7-5-23(6-8-28)17-9-15(12-26)3-4-20(17)27-22(23)29/h3-4,9-11,14H,5-8,13H2,1-2H3,(H,27,29)/t14-/m0/s1
InChIKeyDYPSPUSYYNFQKL-AWEZNQCLSA-N
MW475.52 g/mol
LogP2.99
Rot. Bonds5

About 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168997149) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168997149
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESC[C@@H](COc1cc(F)c(S(C)(=O)=O)c(F)c1)N1CCC2(CC1)C(=O)Nc1ccc(C#N)cc12
InChIInChI=1S/C23H23F2N3O4S/c1-14(13-32-16-10-18(24)21(19(25)11-16)33(2,30)31)28-7-5-23(6-8-28)17-9-15(12-26)3-4-20(17)27-22(23)29/h3-4,9-11,14H,5-8,13H2,1-2H3,(H,27,29)/t14-/m0/s1
InChIKeyDYPSPUSYYNFQKL-AWEZNQCLSA-N
XLogP2.99
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997228
1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 170118857
1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168998121
1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997467
2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997797
5-chloro-1'-[1-(1-methylindazol-5-yl)oxypropan-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997330
1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168996645
N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
CID 168997772
5-chloro-1'-[2-[3,5-difluoro-4-(1-fluoroethyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997815
1'-(3,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 67280064
5-chloro-1'-[2-[3-(difluoromethyl)-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997251
5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168998491

Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168997149) is 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is C[C@@H](COc1cc(F)c(S(C)(=O)=O)c(F)c1)N1CCC2(CC1)C(=O)Nc1ccc(C#N)cc12.
What is the InChIKey of 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is DYPSPUSYYNFQKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-14(13-32-16-10-18(24)21(19(25)11-16)33(2,30)31)28-7-5-23(6-8-28)17-9-15(12-26)3-4-20(17)27-22(23)29/h3-4,9-11,14H,5-8,13H2,1-2H3,(H,27,29)/t14-/m0/s1.
What are the key properties of 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 475.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168997149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).