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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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).