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

C14H21N3O2S — CID 59720104

IUPAC1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
SMILES[2H]c1c(C([2H])([2H])S(=O)(=O)NC)c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C)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/i4D,5D,6D2,7D2,8D,10D2
InChIKeyKQKPFRSPSRPDEB-LDZBNGSISA-N
MW304.46 g/mol
LogP1.32
Rot. Bonds6

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

1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 59720104) has the molecular formula C14H21N3O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
PubChem CID59720104
Molecular FormulaC14H21N3O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC Name1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
SMILES[2H]c1c(C([2H])([2H])S(=O)(=O)NC)c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C)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/i4D,5D,6D2,7D2,8D,10D2
InChIKeyKQKPFRSPSRPDEB-LDZBNGSISA-N
XLogP1.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,4,6,7-tetradeuterio-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 59719982
1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719596
N,1,1-trideuterio-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719414
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,1,1-trideuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]methanesulfonamide
CID 59719432
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
N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[2,2-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methanesulfonamide
CID 59720037
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
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-4,6,7-trideuterio-1H-indol-5-yl]methyl]-4-deuterio-1,3-oxazolidin-2-one
CID 59720133
1-[2,4,6,7-tetradeuterio-3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59720085
(4S)-4,5,5-trideuterio-4-[dideuterio-[4,6,7-trideuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719455

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of 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) is 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide is [2H]c1c(C([2H])([2H])S(=O)(=O)NC)c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C)c[nH]c2c1[2H].
What is the InChIKey of 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-LDZBNGSISA-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/i4D,5D,6D2,7D2,8D,10D2.
What are the key properties of 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide?
1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 304.46 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-N-methyl-1-[4,6,7-trideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 59720104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).