1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide

C14H21N3O2S — CID 59719709

IUPAC1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
SMILES[2H]c1c(CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc(C([2H])([2H])S(=O)(=O)N([2H])C)ccc2n1[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/i2D3,3D3,7D2,9D,10D2/hD2
InChIKeyKQKPFRSPSRPDEB-TXFHZVFPSA-N
MW308.49 g/mol
LogP1.32
Rot. Bonds8

About 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide

1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide (PubChem CID 59719709) has the molecular formula C14H21N3O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
PubChem CID59719709
Molecular FormulaC14H21N3O2S
Molecular Weight308.49 g/mol
Exact Mass308.22
IUPAC Name1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide
SMILES[2H]c1c(CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc(C([2H])([2H])S(=O)(=O)N([2H])C)ccc2n1[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/i2D3,3D3,7D2,9D,10D2/hD2
InChIKeyKQKPFRSPSRPDEB-TXFHZVFPSA-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 ≤ 500308.49
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
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
N,1,1-trideuterio-1-[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719825
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-dideuteriomethyl]-3,4-dideuterio-1,3-oxazolidin-2-one
CID 59719477
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]-1,1,2,2-tetradeuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719655
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]-1,1-dideuterioethyl]-2-deuterio-1H-indol-5-yl]-1,1-dideuterio-N-methylmethanesulfonamide
CID 59720055
(4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719211
(4S)-3,5,5-trideuterio-4-[dideuterio-[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719749
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,4,6,7-tetradeuterioindol-5-yl]-N-deuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719904

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide (CID 59719709) is 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide is [2H]c1c(CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc(C([2H])([2H])S(=O)(=O)N([2H])C)ccc2n1[2H].
What is the InChIKey of 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide?
The InChIKey is KQKPFRSPSRPDEB-TXFHZVFPSA-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/i2D3,3D3,7D2,9D,10D2/hD2.
What are the key properties of 1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide?
1-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide has a molecular weight of 308.49 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-[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-N,1,1-trideuterio-N-methylmethanesulfonamide is sourced from PubChem (CID 59719709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).