1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide

C14H21N3O2S — CID 59719596

IUPAC1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]c1c(CS(=O)(=O)NC([2H])([2H])[2H])c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c[nH]c2c1[2H]
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/i1D3,2D3,4D,5D,7D2,8D
InChIKeyKQKPFRSPSRPDEB-KLTHRAJUSA-N
MW306.48 g/mol
LogP1.32
Rot. Bonds8

About 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide

1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide (PubChem CID 59719596) has the molecular formula C14H21N3O2S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
PubChem CID59719596
Molecular FormulaC14H21N3O2S
Molecular Weight306.48 g/mol
Exact Mass306.20
IUPAC Name1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]c1c(CS(=O)(=O)NC([2H])([2H])[2H])c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c[nH]c2c1[2H]
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/i1D3,2D3,4D,5D,7D2,8D
InChIKeyKQKPFRSPSRPDEB-KLTHRAJUSA-N
XLogP1.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-[2,4,6,7-tetradeuterio-3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59720085
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,4,6,7-tetradeuterioindol-5-yl]-N-deuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719904
N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
CID 59719559
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,4,6,7-tetradeuterio-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 59719982
N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[2,2-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methanesulfonamide
CID 59720037
N,1,1-trideuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
CID 59719695
N-deuterio-1-[1,4,6,7-tetradeuterio-3-[1,1,2,2-tetradeuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719651
1,1-dideuterio-1-[2,4,6,7-tetradeuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719497
1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 59720104
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-1,2,4,6,7-pentadeuterioindol-5-yl]-N-deuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719242
N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
CID 59719155
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669

Frequently Asked Questions

What is the IUPAC name of 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The IUPAC name of 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide (CID 59719596) is 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide.
What is the SMILES notation for 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The canonical SMILES for 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide is [2H]c1c(CS(=O)(=O)NC([2H])([2H])[2H])c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c[nH]c2c1[2H].
What is the InChIKey of 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-KLTHRAJUSA-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/i1D3,2D3,4D,5D,7D2,8D.
What are the key properties of 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide has a molecular weight of 306.48 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide is sourced from PubChem (CID 59719596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).