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

C20H29BrN4O5S — CID 166910542

IUPACtert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)C(=O)n1cc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)c2ccc(Br)cc21
InChIInChI=1S/C20H29BrN4O5S/c1-20(2,3)30-19(27)25(31(28,29)23(6)7)11-10-14-13-24(18(26)22(4)5)17-12-15(21)8-9-16(14)17/h8-9,12-13H,10-11H2,1-7H3
InChIKeyHCXBOSSOMXTXIL-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.52
Rot. Bonds5

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

tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate (PubChem CID 166910542) has the molecular formula C20H29BrN4O5S and a molecular weight of 517.45 g/mol. Its IUPAC name is tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
PubChem CID166910542
Molecular FormulaC20H29BrN4O5S
Molecular Weight517.45 g/mol
Exact Mass516.10
IUPAC Nametert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
SMILESCN(C)C(=O)n1cc(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)c2ccc(Br)cc21
InChIInChI=1S/C20H29BrN4O5S/c1-20(2,3)30-19(27)25(31(28,29)23(6)7)11-10-14-13-24(18(26)22(4)5)17-12-15(21)8-9-16(14)17/h8-9,12-13H,10-11H2,1-7H3
InChIKeyHCXBOSSOMXTXIL-UHFFFAOYSA-N
XLogP3.52
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166911546
tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate
CID 166911289
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11250348
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
CID 134884309
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole
CID 166910904
2-[6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]indol-1-yl]-N,N-dimethylacetamide
CID 166912138
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The IUPAC name of tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate (CID 166910542) is tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate is CN(C)C(=O)n1cc(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-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
The InChIKey is HCXBOSSOMXTXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O5S/c1-20(2,3)30-19(27)25(31(28,29)23(6)7)11-10-14-13-24(18(26)22(4)5)17-12-15(21)8-9-16(14)17/h8-9,12-13H,10-11H2,1-7H3.
What are the key properties of tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate?
tert-butyl N-[2-[6-bromo-1-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate has a molecular weight of 517.45 g/mol, XLogP of 3.52, 5 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-(dimethylcarbamoyl)indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate is sourced from PubChem (CID 166910542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).