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

C28H40N6O5S2 — CID 159802843

IUPAC1-[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetamide
SMILESCNS(=O)(=O)Cc1ccc2[nH]cc(CC(=O)N(C)C)c2c1.[2H]C([2H])(Cc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)N(C)C
InChIInChI=1S/C14H19N3O3S.C14H21N3O2S/c1-15-21(19,20)9-10-4-5-13-12(6-10)11(8-16-13)7-14(18)17(2)3;1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-6,8,15-16H,7,9H2,1-3H3;4-5,8-9,15-16H,6-7,10H2,1-3H3/i;7D2
InChIKeyNKABKOULUWBRMG-WHUQZXQYSA-N
MW606.81 g/mol
LogP2.17
Rot. Bonds11

About 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

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 (PubChem CID 159802843) has the molecular formula C28H40N6O5S2 and a molecular weight of 606.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetamide
PubChem CID159802843
Molecular FormulaC28H40N6O5S2
Molecular Weight606.81 g/mol
Exact Mass606.26
IUPAC Name1-[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]acetamide
SMILESCNS(=O)(=O)Cc1ccc2[nH]cc(CC(=O)N(C)C)c2c1.[2H]C([2H])(Cc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)N(C)C
InChIInChI=1S/C14H19N3O3S.C14H21N3O2S/c1-15-21(19,20)9-10-4-5-13-12(6-10)11(8-16-13)7-14(18)17(2)3;1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-6,8,15-16H,7,9H2,1-3H3;4-5,8-9,15-16H,6-7,10H2,1-3H3/i;7D2
InChIKeyNKABKOULUWBRMG-WHUQZXQYSA-N
XLogP2.17
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-hydroxypropyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 10660550
bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
CID 131873425
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 10826690
decanoate;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 21188875
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
benzyl N-[2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethyl]carbamate
CID 14555103
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 118950004
(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
1-benzhydryl-4-methylpiperazine;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 118950113
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669
1-[4,6,7-trideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-(trideuteriomethyl)methanesulfonamide
CID 59719596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)Cc1ccc2[nH]cc(CC(=O)N(C)C)c2c1.[2H]C([2H])(Cc1c[nH]c2ccc(CS(=O)(=O)NC)cc12)N(C)C.
What is the InChIKey of 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?
The InChIKey is NKABKOULUWBRMG-WHUQZXQYSA-N. The full InChI is InChI=1S/C14H19N3O3S.C14H21N3O2S/c1-15-21(19,20)9-10-4-5-13-12(6-10)11(8-16-13)7-14(18)17(2)3;1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-6,8,15-16H,7,9H2,1-3H3;4-5,8-9,15-16H,6-7,10H2,1-3H3/i;7D2.
What are the key properties of 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?
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 has a molecular weight of 606.81 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159802843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).