(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine

C23H26FNO2S — CID 147043157

IUPAC(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@@H]1CC1=CCc2ccc(CCS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C23H26FNO2S/c1-25-13-2-3-21(25)16-19-7-6-18-5-4-17(15-23(18)19)12-14-28(26,27)22-10-8-20(24)9-11-22/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3/t21-/m1/s1
InChIKeyAZVPZNPZSFWRMW-OAQYLSRUSA-N
MW399.53 g/mol
LogP4.27
Rot. Bonds6

About (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine

(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine (PubChem CID 147043157) has the molecular formula C23H26FNO2S and a molecular weight of 399.53 g/mol. Its IUPAC name is (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine
PubChem CID147043157
Molecular FormulaC23H26FNO2S
Molecular Weight399.53 g/mol
Exact Mass399.17
IUPAC Name(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@@H]1CC1=CCc2ccc(CCS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C23H26FNO2S/c1-25-13-2-3-21(25)16-19-7-6-18-5-4-17(15-23(18)19)12-14-28(26,27)22-10-8-20(24)9-11-22/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3/t21-/m1/s1
InChIKeyAZVPZNPZSFWRMW-OAQYLSRUSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-1-(2-(4'-(3-methoxypropylsulfonyl)biphenyl-4-yl)ethyl)-2-methylpyrrolidine
CID 24900259
(R)-1-[2-(4'-Cyclopentanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24897021
(R)-1-[2-(4'-Ethanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900017
(R)-2-Methyl-1-{2-[4'-(propane-1-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900020
(R)-2-Methyl-1-[2-(4'-phenylmethanesulfonyl-biphenyl-4-yl)-ethyl]-pyrrolidine
CID 24900258
10-(2-N,N-Dimethylaminoethyl)-2-fluorobenzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (7)
CID 129012307
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]-2-fluorobenzo[d]isothiazolo[3,2-a] indol-S,S-dioxide (8)
CID 129012308
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
(R)-1-(2-(4'-(Methoxymethylsulfonyl)biphenyl-4-yl)ethyl)-2-methylpyrrolidine
CID 24897684
(R)-1-[2-(4'-Methanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900016
(R)-1-{2-[4'-(2-methoxy-ethanesulfonyl)-biphenyl-4-yl]ethyl}-2-methyl-pyrrolidine
CID 24900018
(R)-2-Methyl-1-{2-[4'-(propane-2-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900019

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine?
The IUPAC name of (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine (CID 147043157) is (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine?
The canonical SMILES for (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine is CN1CCC[C@@H]1CC1=CCc2ccc(CCS(=O)(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine?
The InChIKey is AZVPZNPZSFWRMW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26FNO2S/c1-25-13-2-3-21(25)16-19-7-6-18-5-4-17(15-23(18)19)12-14-28(26,27)22-10-8-20(24)9-11-22/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine?
(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine has a molecular weight of 399.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine is sourced from PubChem (CID 147043157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).