N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide

C14H21N3O2S — CID 59719825

IUPACN,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]N(C([2H])([2H])[2H])S(=O)(=O)C([2H])([2H])c1ccc2c(c1)c(CCN(C)C)cn2[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/i1D3,10D2/hD2
InChIKeyKQKPFRSPSRPDEB-FOXIDUNBSA-N
MW302.45 g/mol
LogP1.32
Rot. Bonds7

About N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide

N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide (PubChem CID 59719825) has the molecular formula C14H21N3O2S and a molecular weight of 302.45 g/mol. Its IUPAC name is N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide.

Molecular Properties

Compound NameN,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
PubChem CID59719825
Molecular FormulaC14H21N3O2S
Molecular Weight302.45 g/mol
Exact Mass302.18
IUPAC NameN,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
SMILES[2H]N(C([2H])([2H])[2H])S(=O)(=O)C([2H])([2H])c1ccc2c(c1)c(CCN(C)C)cn2[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/i1D3,10D2/hD2
InChIKeyKQKPFRSPSRPDEB-FOXIDUNBSA-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 ≤ 500302.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,1,1-trideuterio-1-[1,2-dideuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719443
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669
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
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
CID 59719709
(4S)-3,4,5,5-tetradeuterio-4-[[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719732
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
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,4,6,7-tetradeuterioindol-5-yl]-N-deuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719904
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-methylmethanesulfonamide
CID 59720055
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-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719655

Frequently Asked Questions

What is the IUPAC name of N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The IUPAC name of N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide (CID 59719825) is N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide.
What is the SMILES notation for N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The canonical SMILES for N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide is [2H]N(C([2H])([2H])[2H])S(=O)(=O)C([2H])([2H])c1ccc2c(c1)c(CCN(C)C)cn2[2H].
What is the InChIKey of N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-FOXIDUNBSA-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/i1D3,10D2/hD2.
What are the key properties of N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide?
N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide has a molecular weight of 302.45 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,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide is sourced from PubChem (CID 59719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).