tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C26H34Cl2N2O5SSi — CID 170550424

IUPACtert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C26H34Cl2N2O5SSi/c1-18-8-10-19(11-9-18)36(32,33)30-13-12-20-22(16-21(27)23(28)24(20)30)29(25(31)35-26(2,3)4)17-34-14-15-37(5,6)7/h8-13,16H,14-15,17H2,1-7H3
InChIKeyDLCINHITMYAIDX-UHFFFAOYSA-N
MW585.63 g/mol
LogP7.55
Rot. Bonds8

About tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 170550424) has the molecular formula C26H34Cl2N2O5SSi and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID170550424
Molecular FormulaC26H34Cl2N2O5SSi
Molecular Weight585.63 g/mol
Exact Mass584.13
IUPAC Nametert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C26H34Cl2N2O5SSi/c1-18-8-10-19(11-9-18)36(32,33)30-13-12-20-22(16-21(27)23(28)24(20)30)29(25(31)35-26(2,3)4)17-34-14-15-37(5,6)7/h8-13,16H,14-15,17H2,1-7H3
InChIKeyDLCINHITMYAIDX-UHFFFAOYSA-N
XLogP7.55
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
CID 170550397
tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
CID 162390973
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
CID 166010681
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612
[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 140701870
N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide;N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 158180178
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 46192255
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 170550424) is tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)cc1.
What is the InChIKey of tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is DLCINHITMYAIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O5SSi/c1-18-8-10-19(11-9-18)36(32,33)30-13-12-20-22(16-21(27)23(28)24(20)30)29(25(31)35-26(2,3)4)17-34-14-15-37(5,6)7/h8-13,16H,14-15,17H2,1-7H3.
What are the key properties of tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 585.63 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 170550424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).