5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C23H25ClF2N2O4S — CID 168998491

IUPAC5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1[C@H](F)CF
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)21-5-3-16(13-17(21)19(26)14-25)32-11-10-28-8-6-23(7-9-28)18-12-15(24)2-4-20(18)27-22(23)29/h2-5,12-13,19H,6-11,14H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyMFCMKZUDEQXCKU-LJQANCHMSA-N
MW498.98 g/mol
LogP4.09
Rot. Bonds7

About 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168998491) has the molecular formula C23H25ClF2N2O4S and a molecular weight of 498.98 g/mol. Its IUPAC name is 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168998491
Molecular FormulaC23H25ClF2N2O4S
Molecular Weight498.98 g/mol
Exact Mass498.12
IUPAC Name5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1[C@H](F)CF
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)21-5-3-16(13-17(21)19(26)14-25)32-11-10-28-8-6-23(7-9-28)18-12-15(24)2-4-20(18)27-22(23)29/h2-5,12-13,19H,6-11,14H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyMFCMKZUDEQXCKU-LJQANCHMSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1'-[2-[3-(difluoromethyl)-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997251
1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 170118857
4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid
CID 168998378
5-chloro-1'-[2-[3,5-difluoro-4-(1-fluoroethyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997815
5-chloro-1'-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997481
5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996460
N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]phenyl]-N-propylmethanesulfonamide
CID 170118806
5-chloro-1'-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996371
5-chloro-1'-[2-[(1-methyl-2-methylidene-3,4-dihydroquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170118776
5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170064712
1'-[2-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]ethyl]-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 168997877
butane;N-[5-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methylphenyl]acetamide
CID 168997734

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168998491) is 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1[C@H](F)CF.
What is the InChIKey of 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is MFCMKZUDEQXCKU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S/c1-33(30,31)21-5-3-16(13-17(21)19(26)14-25)32-11-10-28-8-6-23(7-9-28)18-12-15(24)2-4-20(18)27-22(23)29/h2-5,12-13,19H,6-11,14H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 498.98 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168998491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).