1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C25H28FN3O4S — CID 170118857

IUPAC1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCCC(F)c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)ccc1S(C)(=O)=O
InChIInChI=1S/C25H28FN3O4S/c1-3-21(26)19-15-18(5-7-23(19)34(2,31)32)33-13-12-29-10-8-25(9-11-29)20-14-17(16-27)4-6-22(20)28-24(25)30/h4-7,14-15,21H,3,8-13H2,1-2H3,(H,28,30)
InChIKeyMFDSFLNHNVHYNH-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.75
Rot. Bonds7

About 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 170118857) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID170118857
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCCC(F)c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)ccc1S(C)(=O)=O
InChIInChI=1S/C25H28FN3O4S/c1-3-21(26)19-15-18(5-7-23(19)34(2,31)32)33-13-12-29-10-8-25(9-11-29)20-14-17(16-27)4-6-22(20)28-24(25)30/h4-7,14-15,21H,3,8-13H2,1-2H3,(H,28,30)
InChIKeyMFDSFLNHNVHYNH-UHFFFAOYSA-N
XLogP3.75
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 170118857) is 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is CCC(F)c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)ccc1S(C)(=O)=O.
What is the InChIKey of 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is MFDSFLNHNVHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-3-21(26)19-15-18(5-7-23(19)34(2,31)32)33-13-12-29-10-8-25(9-11-29)20-14-17(16-27)4-6-22(20)28-24(25)30/h4-7,14-15,21H,3,8-13H2,1-2H3,(H,28,30).
What are the key properties of 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 485.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 170118857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).