5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C24H29ClN2O6S2 — CID 168996460

IUPAC5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)CCCS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C24H29ClN2O6S2/c1-34(29,30)15-2-16-35(31,32)20-6-4-19(5-7-20)33-14-13-27-11-9-24(10-12-27)21-17-18(25)3-8-22(21)26-23(24)28/h3-8,17H,2,9-16H2,1H3,(H,26,28)
InChIKeyOOVZWDHBXPIJPW-UHFFFAOYSA-N
MW541.09 g/mol
LogP2.91
Rot. Bonds9

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

5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996460) has the molecular formula C24H29ClN2O6S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996460
Molecular FormulaC24H29ClN2O6S2
Molecular Weight541.09 g/mol
Exact Mass540.12
IUPAC Name5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCS(=O)(=O)CCCS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C24H29ClN2O6S2/c1-34(29,30)15-2-16-35(31,32)20-6-4-19(5-7-20)33-14-13-27-11-9-24(10-12-27)21-17-18(25)3-8-22(21)26-23(24)28/h3-8,17H,2,9-16H2,1H3,(H,26,28)
InChIKeyOOVZWDHBXPIJPW-UHFFFAOYSA-N
XLogP2.91
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996460) is 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CS(=O)(=O)CCCS(=O)(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is OOVZWDHBXPIJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S2/c1-34(29,30)15-2-16-35(31,32)20-6-4-19(5-7-20)33-14-13-27-11-9-24(10-12-27)21-17-18(25)3-8-22(21)26-23(24)28/h3-8,17H,2,9-16H2,1H3,(H,26,28).
What are the key properties of 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 541.09 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).