bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid

C32H48N6O8S2 — CID 131873425

IUPACbis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H].[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H]
InChIInChI=1S/2C14H21N3O2S.C4H6O4/c2*1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h2*4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i2*2D3,3D3;
InChIKeyHIMZTGQXEPNRFN-LXRVQIONSA-N
MW720.98 g/mol
LogP2.58
Rot. Bonds19

About bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid

bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid (PubChem CID 131873425) has the molecular formula C32H48N6O8S2 and a molecular weight of 720.98 g/mol. Its IUPAC name is bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid.

Molecular Properties

Compound Namebis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
PubChem CID131873425
Molecular FormulaC32H48N6O8S2
Molecular Weight720.98 g/mol
Exact Mass720.37
IUPAC Namebis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H].[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H]
InChIInChI=1S/2C14H21N3O2S.C4H6O4/c2*1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h2*4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i2*2D3,3D3;
InChIKeyHIMZTGQXEPNRFN-LXRVQIONSA-N
XLogP2.58
TPSA205.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.98
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

decanoate;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 21188875
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669
1-[3-(3-hydroxypropyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 10660550
1-[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetamide
CID 159802843
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 10826690
4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87259431
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 169438957
1-benzhydryl-4-methylpiperazine;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 118950113
1-[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-2-deuterio-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59720109
benzyl N-[2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethyl]carbamate
CID 14555103
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 54706276

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid?
The IUPAC name of bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid (CID 131873425) is bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid.
What is the SMILES notation for bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid?
The canonical SMILES for bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid is O=C(O)CCC(=O)O.[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H].[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)C([2H])([2H])[2H].
What is the InChIKey of bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid?
The InChIKey is HIMZTGQXEPNRFN-LXRVQIONSA-N. The full InChI is InChI=1S/2C14H21N3O2S.C4H6O4/c2*1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h2*4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i2*2D3,3D3;.
What are the key properties of bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid?
bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid has a molecular weight of 720.98 g/mol, XLogP of 2.58, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid is sourced from PubChem (CID 131873425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).