tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate

C17H24BrN3O4S — CID 166911546

IUPACtert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)S(=O)(=O)N(CCc1c[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrN3O4S/c1-17(2,3)25-16(22)21(26(23,24)20(4)5)9-8-12-11-19-15-10-13(18)6-7-14(12)15/h6-7,10-11,19H,8-9H2,1-5H3
InChIKeyCIODXHHDRAHDEO-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate

tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate (PubChem CID 166911546) has the molecular formula C17H24BrN3O4S and a molecular weight of 446.37 g/mol. Its IUPAC name is tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
PubChem CID166911546
Molecular FormulaC17H24BrN3O4S
Molecular Weight446.37 g/mol
Exact Mass445.07
IUPAC Nametert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)S(=O)(=O)N(CCc1c[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrN3O4S/c1-17(2,3)25-16(22)21(26(23,24)20(4)5)9-8-12-11-19-15-10-13(18)6-7-14(12)15/h6-7,10-11,19H,8-9H2,1-5H3
InChIKeyCIODXHHDRAHDEO-UHFFFAOYSA-N
XLogP3.52
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166910542
tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
CID 169304517
tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate
CID 69162575
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 89387730
tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
CID 69028499
tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
CID 121400058
2-(6-bromo-1H-indol-3-yl)-N-chloroethanamine
CID 88853409
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate?
The IUPAC name of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate (CID 166911546) is tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate is CN(C)S(=O)(=O)N(CCc1c[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate?
The InChIKey is CIODXHHDRAHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4S/c1-17(2,3)25-16(22)21(26(23,24)20(4)5)9-8-12-11-19-15-10-13(18)6-7-14(12)15/h6-7,10-11,19H,8-9H2,1-5H3.
What are the key properties of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate?
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate has a molecular weight of 446.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate is sourced from PubChem (CID 166911546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).