1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one

C22H24N2O4S — CID 20769455

IUPAC1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)n1c(-c2ccc(OCCCN3CCCC3=O)cc2)cc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)24-20-7-3-2-6-18(20)16-21(24)17-9-11-19(12-10-17)28-15-5-14-23-13-4-8-22(23)25/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3
InChIKeyVPAPEXMIPHVFDP-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.51
Rot. Bonds7

About 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one (PubChem CID 20769455) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one
PubChem CID20769455
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)n1c(-c2ccc(OCCCN3CCCC3=O)cc2)cc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)24-20-7-3-2-6-18(20)16-21(24)17-9-11-19(12-10-17)28-15-5-14-23-13-4-8-22(23)25/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3
InChIKeyVPAPEXMIPHVFDP-UHFFFAOYSA-N
XLogP3.51
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
1-(3-quinolin-6-yloxypropyl)pyrrolidin-2-one
CID 94696788
1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585
1-[3-[4-[2-methyl-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one
CID 59606634
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
1-[3-(3-aminophenoxy)propyl]pyrrolidin-2-one
CID 43365688
1-[3-[[4-[3-(diethylamino)propoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 10292088
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
1-(3-anilinooxypropyl)pyrrolidin-2-one
CID 87356449
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]pyrrolidin-2-one
CID 82132664

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one (CID 20769455) is 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one is CS(=O)(=O)n1c(-c2ccc(OCCCN3CCCC3=O)cc2)cc2ccccc21.
What is the InChIKey of 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is VPAPEXMIPHVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29(26,27)24-20-7-3-2-6-18(20)16-21(24)17-9-11-19(12-10-17)28-15-5-14-23-13-4-8-22(23)25/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3.
What are the key properties of 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 412.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-methylsulfonylindol-2-yl)phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 20769455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).