2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine

C17H20N2S2 — CID 178015105

IUPAC2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1c[nH]c2cccc(SCc3ccsc3)c12)C([2H])([2H])[2H]
InChIInChI=1S/C17H20N2S2/c1-19(2)8-6-14-10-18-15-4-3-5-16(17(14)15)21-12-13-7-9-20-11-13/h3-5,7,9-11,18H,6,8,12H2,1-2H3/i1D3,2D3
InChIKeyBWQVOHKIPWMCCI-WFGJKAKNSA-N
MW322.53 g/mol
LogP4.63
Rot. Bonds8

About 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine

2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (PubChem CID 178015105) has the molecular formula C17H20N2S2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
PubChem CID178015105
Molecular FormulaC17H20N2S2
Molecular Weight322.53 g/mol
Exact Mass322.14
IUPAC Name2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1c[nH]c2cccc(SCc3ccsc3)c12)C([2H])([2H])[2H]
InChIInChI=1S/C17H20N2S2/c1-19(2)8-6-14-10-18-15-4-3-5-16(17(14)15)21-12-13-7-9-20-11-13/h3-5,7,9-11,18H,6,8,12H2,1-2H3/i1D3,2D3
InChIKeyBWQVOHKIPWMCCI-WFGJKAKNSA-N
XLogP4.63
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 178014867
N-(2-methoxyethyl)-N-methyl-2-[4-(thiophen-3-ylmethoxy)-1H-indol-3-yl]ethanamine
CID 178015048
[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651519
N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;ethane
CID 163393162
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
2-[(4-methoxy-1H-indol-3-yl)methyl]-N-methyl-3-thiophen-3-ylpropanamide
CID 67134600
3-[2-(dimethylamino)ethyl]-1H-indol-4-ol;2-hydroxypropanoic acid
CID 175999379
2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 178014897
bis[2-[2-[2-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] carbonate
CID 177308319
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The IUPAC name of 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (CID 178015105) is 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.
What is the SMILES notation for 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The canonical SMILES for 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is [2H]C([2H])([2H])N(CCc1c[nH]c2cccc(SCc3ccsc3)c12)C([2H])([2H])[2H].
What is the InChIKey of 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The InChIKey is BWQVOHKIPWMCCI-WFGJKAKNSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-19(2)8-6-14-10-18-15-4-3-5-16(17(14)15)21-12-13-7-9-20-11-13/h3-5,7,9-11,18H,6,8,12H2,1-2H3/i1D3,2D3.
What are the key properties of 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine has a molecular weight of 322.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-3-ylmethylsulfanyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is sourced from PubChem (CID 178015105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).