(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine

C23H28FNO3S — CID 121420878

IUPAC(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine
SMILESCc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2C
InChIInChI=1S/C23H28FNO3S/c1-14-5-6-20-19(7-8-21(24)23(14)20)22-15(2)11-18(12-16(22)3)28-17-9-10-25(13-17)29(4,26)27/h7-8,11-12,14,17H,5-6,9-10,13H2,1-4H3/t14-,17-/m1/s1
InChIKeyYCAHANVATNYPNT-RHSMWYFYSA-N
MW417.55 g/mol
LogP4.57
Rot. Bonds4

About (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine

(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine (PubChem CID 121420878) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine
PubChem CID121420878
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine
SMILESCc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2C
InChIInChI=1S/C23H28FNO3S/c1-14-5-6-20-19(7-8-21(24)23(14)20)22-15(2)11-18(12-16(22)3)28-17-9-10-25(13-17)29(4,26)27/h7-8,11-12,14,17H,5-6,9-10,13H2,1-4H3/t14-,17-/m1/s1
InChIKeyYCAHANVATNYPNT-RHSMWYFYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,1-Dioxo-1,2-thiazolidin-2-yl)ethoxy]-9-(trifluoromethyl)fluoren-9-ol
CID 59492568
E 1487
CID 12730492
N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56655859
N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656169
1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 56656375
N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656432
1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 66744174
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 66744254
1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 66744258
N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 66744615
N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 66745017
1-cyclopropyl-N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 66745247

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine?
The IUPAC name of (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine (CID 121420878) is (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine.
What is the SMILES notation for (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine?
The canonical SMILES for (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine is Cc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2C.
What is the InChIKey of (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine?
The InChIKey is YCAHANVATNYPNT-RHSMWYFYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-14-5-6-20-19(7-8-21(24)23(14)20)22-15(2)11-18(12-16(22)3)28-17-9-10-25(13-17)29(4,26)27/h7-8,11-12,14,17H,5-6,9-10,13H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine?
(3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine has a molecular weight of 417.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(1R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 121420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).