1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H23N3O3S — CID 134713390

IUPAC1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc3[nH]ccc3c2)C[C@H]1O
InChIInChI=1S/C16H23N3O3S/c1-18(2)23(21,22)11-14-9-19(10-16(14)20)8-12-3-4-15-13(7-12)5-6-17-15/h3-7,14,16-17,20H,8-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyTYGHLULTQZSSRJ-GOEBONIOSA-N
MW337.45 g/mol
LogP0.85
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134713390) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134713390
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc3[nH]ccc3c2)C[C@H]1O
InChIInChI=1S/C16H23N3O3S/c1-18(2)23(21,22)11-14-9-19(10-16(14)20)8-12-3-4-15-13(7-12)5-6-17-15/h3-7,14,16-17,20H,8-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyTYGHLULTQZSSRJ-GOEBONIOSA-N
XLogP0.85
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700176
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-1H-indole-5-carboxamide
CID 135107605
1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134709129
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
CID 110126935
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699587
1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700574
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133122529
1-[(3R,4R)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702513

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134713390) is 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc3[nH]ccc3c2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is TYGHLULTQZSSRJ-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18(2)23(21,22)11-14-9-19(10-16(14)20)8-12-3-4-15-13(7-12)5-6-17-15/h3-7,14,16-17,20H,8-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).