1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane

C41H68ClN9O8S3 — CID 157430760

IUPAC1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane
SMILESC.CNS(=O)(=O)Cc1ccc(NN)cc1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN)c2c1.COC(CCCCl)OC
InChIInChI=1S/C14H21N3O2S.C12H17N3O2S.C8H13N3O2S.C6H13ClO2.CH4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12;1-10-14(12,13)6-7-2-4-8(11-9)5-3-7;1-8-6(9-2)4-3-5-7;/h4-5,8-9,15-16H,6-7,10H2,1-3H3;2-3,6-7,14-15H,4-5,8,13H2,1H3;2-5,10-11H,6,9H2,1H3;6H,3-5H2,1-2H3;1H4
InChIKeyBQMSWYUDMDDGFO-UHFFFAOYSA-N
MW946.70 g/mol
LogP4.32
Rot. Bonds20

About 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane

1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane (PubChem CID 157430760) has the molecular formula C41H68ClN9O8S3 and a molecular weight of 946.70 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane
PubChem CID157430760
Molecular FormulaC41H68ClN9O8S3
Molecular Weight946.70 g/mol
Exact Mass945.40
IUPAC Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane
SMILESC.CNS(=O)(=O)Cc1ccc(NN)cc1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN)c2c1.COC(CCCCl)OC
InChIInChI=1S/C14H21N3O2S.C12H17N3O2S.C8H13N3O2S.C6H13ClO2.CH4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12;1-10-14(12,13)6-7-2-4-8(11-9)5-3-7;1-8-6(9-2)4-3-5-7;/h4-5,8-9,15-16H,6-7,10H2,1-3H3;2-3,6-7,14-15H,4-5,8,13H2,1H3;2-5,10-11H,6,9H2,1H3;6H,3-5H2,1-2H3;1H4
InChIKeyBQMSWYUDMDDGFO-UHFFFAOYSA-N
XLogP4.32
TPSA255.86 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.70
LogP ≤ 54.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane with MolForge

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Related Compounds

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
decanoate;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 21188875
1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 169438957
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
1-benzhydryl-4-methylpiperazine;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 118950113
(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-[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
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
1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-(2-phenylethyl)methanesulfonamide;hydrochloride
CID 13286067
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-1,1-dideuterio-N-(trideuteriomethyl)methanesulfonamide
CID 59719669

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane?
The IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane (CID 157430760) is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane.
What is the SMILES notation for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane?
The canonical SMILES for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane is C.CNS(=O)(=O)Cc1ccc(NN)cc1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN)c2c1.COC(CCCCl)OC.
What is the InChIKey of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane?
The InChIKey is BQMSWYUDMDDGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C12H17N3O2S.C8H13N3O2S.C6H13ClO2.CH4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12;1-10-14(12,13)6-7-2-4-8(11-9)5-3-7;1-8-6(9-2)4-3-5-7;/h4-5,8-9,15-16H,6-7,10H2,1-3H3;2-3,6-7,14-15H,4-5,8,13H2,1H3;2-5,10-11H,6,9H2,1H3;6H,3-5H2,1-2H3;1H4.
What are the key properties of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane?
1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane has a molecular weight of 946.70 g/mol, XLogP of 4.32, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide;4-chloro-1,1-dimethoxybutane;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide;methane is sourced from PubChem (CID 157430760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).