1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide

C14H21N3O2S — CID 59719669

IUPAC1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)C([2H])([2H])c1ccc2[nH]cc(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c1
InChIInChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i1D3,2D3,3D3,10D2
InChIKeyKQKPFRSPSRPDEB-ARMATAIUSA-N
MW306.48 g/mol
LogP1.32
Rot. Bonds9

About 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide

1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide (PubChem CID 59719669) has the molecular formula C14H21N3O2S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
PubChem CID59719669
Molecular FormulaC14H21N3O2S
Molecular Weight306.48 g/mol
Exact Mass306.20
IUPAC Name1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)C([2H])([2H])c1ccc2[nH]cc(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c1
InChIInChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i1D3,2D3,3D3,10D2
InChIKeyKQKPFRSPSRPDEB-ARMATAIUSA-N
XLogP1.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719655
bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
CID 131873425
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-methylmethanesulfonamide
CID 59720055
N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719825
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-2-deuterio-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59720109
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
CID 59719709
decanoate;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 21188875
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 10826690
1-[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetamide
CID 159802843
1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719596
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide?
The IUPAC name of 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide (CID 59719669) is 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide.
What is the SMILES notation for 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide?
The canonical SMILES for 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide is [2H]C([2H])([2H])NS(=O)(=O)C([2H])([2H])c1ccc2[nH]cc(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c1.
What is the InChIKey of 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-ARMATAIUSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i1D3,2D3,3D3,10D2.
What are the key properties of 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide?
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide has a molecular weight of 306.48 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide is sourced from PubChem (CID 59719669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).