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

C14H21N3O2S — CID 59719559

IUPACN-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
SMILES[2H]c1c(CS(=O)(=O)N([2H])C)c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])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/i2D3,4D,5D,7D2,8D,9D/hD2
InChIKeyKQKPFRSPSRPDEB-VERZXWKUSA-N
MW306.48 g/mol
LogP1.32
Rot. Bonds7

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

N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide (PubChem CID 59719559) has the molecular formula C14H21N3O2S and a molecular weight of 306.48 g/mol. Its IUPAC name is N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
PubChem CID59719559
Molecular FormulaC14H21N3O2S
Molecular Weight306.48 g/mol
Exact Mass306.20
IUPAC NameN-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
SMILES[2H]c1c(CS(=O)(=O)N([2H])C)c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])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/i2D3,4D,5D,7D2,8D,9D/hD2
InChIKeyKQKPFRSPSRPDEB-VERZXWKUSA-N
XLogP1.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[2,2-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methanesulfonamide
CID 59720037
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,4,6,7-tetradeuterioindol-5-yl]-N-deuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719904
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
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
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,1,1-trideuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]methanesulfonamide
CID 59719432
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-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
CID 59719709
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-[2,4,6,7-tetradeuterio-3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59720085
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

Frequently Asked Questions

What is the IUPAC name of N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?
The IUPAC name of 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) is N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?
The canonical SMILES for N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide is [2H]c1c(CS(=O)(=O)N([2H])C)c([2H])c2c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H].
What is the InChIKey of N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-VERZXWKUSA-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/i2D3,4D,5D,7D2,8D,9D/hD2.
What are the key properties of N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?
N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide has a molecular weight of 306.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuterio-N-methyl-1-[1,2,4,6,7-pentadeuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide is sourced from PubChem (CID 59719559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).