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

C18H26N2OS — CID 178015021

IUPAC2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1c[nH]c2cccc(OCC3CCSCC3)c12)C([2H])([2H])[2H]
InChIInChI=1S/C18H26N2OS/c1-20(2)9-6-15-12-19-16-4-3-5-17(18(15)16)21-13-14-7-10-22-11-8-14/h3-5,12,14,19H,6-11,13H2,1-2H3/i1D3,2D3
InChIKeyINTXDGYWMUQNLB-WFGJKAKNSA-N
MW324.52 g/mol
LogP3.79
Rot. Bonds8

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

2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (PubChem CID 178015021) has the molecular formula C18H26N2OS and a molecular weight of 324.52 g/mol. Its IUPAC name is 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
PubChem CID178015021
Molecular FormulaC18H26N2OS
Molecular Weight324.52 g/mol
Exact Mass324.21
IUPAC Name2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1c[nH]c2cccc(OCC3CCSCC3)c12)C([2H])([2H])[2H]
InChIInChI=1S/C18H26N2OS/c1-20(2)9-6-15-12-19-16-4-3-5-17(18(15)16)21-13-14-7-10-22-11-8-14/h3-5,12,14,19H,6-11,13H2,1-2H3/i1D3,2D3
InChIKeyINTXDGYWMUQNLB-WFGJKAKNSA-N
XLogP3.79
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The IUPAC name of 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (CID 178015021) is 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.
What is the SMILES notation for 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The canonical SMILES for 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is [2H]C([2H])([2H])N(CCc1c[nH]c2cccc(OCC3CCSCC3)c12)C([2H])([2H])[2H].
What is the InChIKey of 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The InChIKey is INTXDGYWMUQNLB-WFGJKAKNSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-20(2)9-6-15-12-19-16-4-3-5-17(18(15)16)21-13-14-7-10-22-11-8-14/h3-5,12,14,19H,6-11,13H2,1-2H3/i1D3,2D3.
What are the key properties of 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine has a molecular weight of 324.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylmethoxy)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is sourced from PubChem (CID 178015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).