3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole

C25H32N2O3S2 — CID 22873797

IUPAC3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole
SMILESCCS(=O)(=O)CCc1ccc2[nH]cc(C[C@H]3CCCN3CCS(=O)c3ccccc3)c2c1
InChIInChI=1S/C25H32N2O3S2/c1-2-32(29,30)16-12-20-10-11-25-24(17-20)21(19-26-25)18-22-7-6-13-27(22)14-15-31(28)23-8-4-3-5-9-23/h3-5,8-11,17,19,22,26H,2,6-7,12-16,18H2,1H3/t22-,31?/m1/s1
InChIKeyIPPGXQPJPRNNGD-HJZHLRNFSA-N
MW472.68 g/mol
LogP3.96
Rot. Bonds10

About 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole

3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole (PubChem CID 22873797) has the molecular formula C25H32N2O3S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole.

Molecular Properties

Compound Name3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole
PubChem CID22873797
Molecular FormulaC25H32N2O3S2
Molecular Weight472.68 g/mol
Exact Mass472.19
IUPAC Name3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole
SMILESCCS(=O)(=O)CCc1ccc2[nH]cc(C[C@H]3CCCN3CCS(=O)c3ccccc3)c2c1
InChIInChI=1S/C25H32N2O3S2/c1-2-32(29,30)16-12-20-10-11-25-24(17-20)21(19-26-25)18-22-7-6-13-27(22)14-15-31(28)23-8-4-3-5-9-23/h3-5,8-11,17,19,22,26H,2,6-7,12-16,18H2,1H3/t22-,31?/m1/s1
InChIKeyIPPGXQPJPRNNGD-HJZHLRNFSA-N
XLogP3.96
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
1-[(2R)-2-[[5-(2-ethylsulfonylethyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propan-2-ol
CID 67716618
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
CID 67170911
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791
5-(2-ethylsulfonylethyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 22873790
2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol
CID 19077568
6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907
N-methyl-1-[3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide
CID 101364287
N-methyl-2-[3-[(1-methylpyrrolidin-3-yl)methyl]-1H-indol-5-yl]ethanesulfonamide;hydrochloride
CID 139716609

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole?
The IUPAC name of 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole (CID 22873797) is 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole.
What is the SMILES notation for 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole?
The canonical SMILES for 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole is CCS(=O)(=O)CCc1ccc2[nH]cc(C[C@H]3CCCN3CCS(=O)c3ccccc3)c2c1.
What is the InChIKey of 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole?
The InChIKey is IPPGXQPJPRNNGD-HJZHLRNFSA-N. The full InChI is InChI=1S/C25H32N2O3S2/c1-2-32(29,30)16-12-20-10-11-25-24(17-20)21(19-26-25)18-22-7-6-13-27(22)14-15-31(28)23-8-4-3-5-9-23/h3-5,8-11,17,19,22,26H,2,6-7,12-16,18H2,1H3/t22-,31?/m1/s1.
What are the key properties of 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole?
3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole has a molecular weight of 472.68 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole is sourced from PubChem (CID 22873797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).