[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol

C26H26N2O3S — CID 53360100

IUPAC[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(CN3CCC[C@H]3CO)c2)c2ccccc21
InChIInChI=1S/C26H26N2O3S/c29-19-22-10-7-15-27(22)17-20-8-6-9-21(16-20)25-18-28(26-14-5-4-13-24(25)26)32(30,31)23-11-2-1-3-12-23/h1-6,8-9,11-14,16,18,22,29H,7,10,15,17,19H2/t22-/m0/s1
InChIKeyQMUICKJAMXCRDO-QFIPXVFZSA-N
MW446.57 g/mol
LogP4.50
Rot. Bonds6

About [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 53360100) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID53360100
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(CN3CCC[C@H]3CO)c2)c2ccccc21
InChIInChI=1S/C26H26N2O3S/c29-19-22-10-7-15-27(22)17-20-8-6-9-21(16-20)25-18-28(26-14-5-4-13-24(25)26)32(30,31)23-11-2-1-3-12-23/h1-6,8-9,11-14,16,18,22,29H,7,10,15,17,19H2/t22-/m0/s1
InChIKeyQMUICKJAMXCRDO-QFIPXVFZSA-N
XLogP4.50
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.50
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-(1H-indazol-3-yl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360103
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
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[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
[(2S)-1-[[3-[3-(dihydroxyamino)phenyl]-4-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
CID 91315715
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 68790620
[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 53360232
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol (CID 53360100) is [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol is O=S(=O)(c1ccccc1)n1cc(-c2cccc(CN3CCC[C@H]3CO)c2)c2ccccc21.
What is the InChIKey of [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is QMUICKJAMXCRDO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-19-22-10-7-15-27(22)17-20-8-6-9-21(16-20)25-18-28(26-14-5-4-13-24(25)26)32(30,31)23-11-2-1-3-12-23/h1-6,8-9,11-14,16,18,22,29H,7,10,15,17,19H2/t22-/m0/s1.
What are the key properties of [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 446.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53360100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).