1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C24H27N3O4S — CID 168997228

IUPAC1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESC[C@@H](c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)cc1)S(C)(=O)=O
InChIInChI=1S/C24H27N3O4S/c1-17(32(2,29)30)19-4-6-20(7-5-19)31-14-13-27-11-9-24(10-12-27)21-15-18(16-25)3-8-22(21)26-23(24)28/h3-8,15,17H,9-14H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyYPLNSYBXKUNGCR-KRWDZBQOSA-N
MW453.56 g/mol
LogP3.03
Rot. Bonds6

About 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168997228) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168997228
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESC[C@@H](c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)cc1)S(C)(=O)=O
InChIInChI=1S/C24H27N3O4S/c1-17(32(2,29)30)19-4-6-20(7-5-19)31-14-13-27-11-9-24(10-12-27)21-15-18(16-25)3-8-22(21)26-23(24)28/h3-8,15,17H,9-14H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyYPLNSYBXKUNGCR-KRWDZBQOSA-N
XLogP3.03
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168997228) is 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is C[C@@H](c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)cc1)S(C)(=O)=O.
What is the InChIKey of 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is YPLNSYBXKUNGCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17(32(2,29)30)19-4-6-20(7-5-19)31-14-13-27-11-9-24(10-12-27)21-15-18(16-25)3-8-22(21)26-23(24)28/h3-8,15,17H,9-14H2,1-2H3,(H,26,28)/t17-/m0/s1.
What are the key properties of 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 453.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168997228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).