tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

C45H56Cl3F3N4O10S2 — CID 157314520

IUPACtert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESC.CN(CCOc1cccc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)Cl.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C16H22N2O3.C7H7ClO2S.C2HF3O2.CH2Cl2.CH4/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;1-16(2,3)21-15(19)18(4)10-11-20-14-7-5-6-13-12(14)8-9-17-13;1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7;2-1-3;/h3-10,12,19H,11,13H2,1-2H3;5-9,17H,10-11H2,1-4H3;2-5H,1H3;(H,6,7);1H2;1H4
InChIKeySGSPOHVTRLXKPZ-UHFFFAOYSA-N
MW1040.45 g/mol
LogP10.81
Rot. Bonds11

About tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid

tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (PubChem CID 157314520) has the molecular formula C45H56Cl3F3N4O10S2 and a molecular weight of 1040.45 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
PubChem CID157314520
Molecular FormulaC45H56Cl3F3N4O10S2
Molecular Weight1040.45 g/mol
Exact Mass1038.25
IUPAC Nametert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
SMILESC.CN(CCOc1cccc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)Cl.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C16H22N2O3.C7H7ClO2S.C2HF3O2.CH2Cl2.CH4/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;1-16(2,3)21-15(19)18(4)10-11-20-14-7-5-6-13-12(14)8-9-17-13;1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7;2-1-3;/h3-10,12,19H,11,13H2,1-2H3;5-9,17H,10-11H2,1-4H3;2-5H,1H3;(H,6,7);1H2;1H4
InChIKeySGSPOHVTRLXKPZ-UHFFFAOYSA-N
XLogP10.81
TPSA186.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.45
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate
CID 164609469
Tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
CID 164611496
Tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 164615124
Tert-butyl 3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 164616796
tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 156600252
2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 23501233
N-methyl-2-(1-quinolin-8-ylsulfonylindol-4-yl)oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501239
N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501286
2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 23501294
2-[1-(5-fluoro-2-methylphenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 23501303
N-methyl-2-[1-(2-methylsulfonylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501305
8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
CID 69032756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid (CID 157314520) is tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is C.CN(CCOc1cccc2[nH]ccc12)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)Cl.ClCCl.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SGSPOHVTRLXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C16H22N2O3.C7H7ClO2S.C2HF3O2.CH2Cl2.CH4/c1-14-6-3-4-9-18(14)24(21,22)20-12-10-15-16(20)7-5-8-17(15)23-13-11-19-2;1-16(2,3)21-15(19)18(4)10-11-20-14-7-5-6-13-12(14)8-9-17-13;1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7;2-1-3;/h3-10,12,19H,11,13H2,1-2H3;5-9,17H,10-11H2,1-4H3;2-5H,1H3;(H,6,7);1H2;1H4.
What are the key properties of tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 1040.45 g/mol, XLogP of 10.81, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157314520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).