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

C21H31BrN4O5S — CID 169304517

IUPACtert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)C(=O)Cn1cc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)c2ccc(Br)cc21
InChIInChI=1S/C21H31BrN4O5S/c1-21(2,3)31-20(28)26(32(29,30)24(6)7)11-10-15-13-25(14-19(27)23(4)5)18-12-16(22)8-9-17(15)18/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyYCKHEKZTSCIQGO-UHFFFAOYSA-N
MW531.47 g/mol
LogP3.08
Rot. Bonds7

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

tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate (PubChem CID 169304517) has the molecular formula C21H31BrN4O5S and a molecular weight of 531.47 g/mol. Its IUPAC name is tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
PubChem CID169304517
Molecular FormulaC21H31BrN4O5S
Molecular Weight531.47 g/mol
Exact Mass530.12
IUPAC Nametert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)C(=O)Cn1cc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)c2ccc(Br)cc21
InChIInChI=1S/C21H31BrN4O5S/c1-21(2,3)31-20(28)26(32(29,30)24(6)7)11-10-15-13-25(14-19(27)23(4)5)18-12-16(22)8-9-17(15)18/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyYCKHEKZTSCIQGO-UHFFFAOYSA-N
XLogP3.08
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate with MolForge

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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-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166911546
2-[6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]indol-1-yl]-N,N-dimethylacetamide
CID 166912138
tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate
CID 166911289
6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole
CID 166910904
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
CID 166912125
6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]-1-(2,2,2-trifluoroethyl)indole
CID 166911695
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046458
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
N-(dimethylsulfamoyl)-2-[6-methoxy-1-(2-methylpropyl)indol-3-yl]-N-methylethanamine
CID 166910854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The IUPAC name of tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate (CID 169304517) is tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate is CN(C)C(=O)Cn1cc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The InChIKey is YCKHEKZTSCIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4O5S/c1-21(2,3)31-20(28)26(32(29,30)24(6)7)11-10-15-13-25(14-19(27)23(4)5)18-12-16(22)8-9-17(15)18/h8-9,12-13H,10-11,14H2,1-7H3.
What are the key properties of tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate has a molecular weight of 531.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate is sourced from PubChem (CID 169304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).