[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol

C21H21F3N2O3S — CID 70843107

IUPAC[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3CO)cccc21
InChIInChI=1S/C21H21F3N2O3S/c22-21(23,24)16-5-2-7-18(12-16)30(28,29)26-11-9-19-15(4-1-8-20(19)26)13-25-10-3-6-17(25)14-27/h1-2,4-5,7-9,11-12,17,27H,3,6,10,13-14H2
InChIKeyCDXZEVWWQKUSJR-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.85
Rot. Bonds5

About [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol

[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 70843107) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID70843107
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3CO)cccc21
InChIInChI=1S/C21H21F3N2O3S/c22-21(23,24)16-5-2-7-18(12-16)30(28,29)26-11-9-19-15(4-1-8-20(19)26)13-25-10-3-6-17(25)14-27/h1-2,4-5,7-9,11-12,17,27H,3,6,10,13-14H2
InChIKeyCDXZEVWWQKUSJR-UHFFFAOYSA-N
XLogP3.85
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[1-(benzenesulfonyl)indol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 24775577
[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360100
methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
CID 174572774
1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87547031
1-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 102563728
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121
benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
CID 174572790

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol (CID 70843107) is [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol is O=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3CO)cccc21.
What is the InChIKey of [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is CDXZEVWWQKUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c22-21(23,24)16-5-2-7-18(12-16)30(28,29)26-11-9-19-15(4-1-8-20(19)26)13-25-10-3-6-17(25)14-27/h1-2,4-5,7-9,11-12,17,27H,3,6,10,13-14H2.
What are the key properties of [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol?
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 438.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 70843107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).