tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate

C20H21NO5S — CID 142413165

IUPACtert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-20(2,3)26-19(22)14-25-18-11-7-10-17-16(18)12-13-21(17)27(23,24)15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
InChIKeyPNBVWMYEUBWZPQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate

tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate (PubChem CID 142413165) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
PubChem CID142413165
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nametert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-20(2,3)26-19(22)14-25-18-11-7-10-17-16(18)12-13-21(17)27(23,24)15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
InChIKeyPNBVWMYEUBWZPQ-UHFFFAOYSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
CID 164623148
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
N-[4-[4-[2-(methylamino)ethoxy]indol-1-yl]sulfonylphenyl]acetamide
CID 23501278
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
CID 174572790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate (CID 142413165) is tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate is CC(C)(C)OC(=O)COc1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate?
The InChIKey is PNBVWMYEUBWZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-20(2,3)26-19(22)14-25-18-11-7-10-17-16(18)12-13-21(17)27(23,24)15-8-5-4-6-9-15/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate?
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate has a molecular weight of 387.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate is sourced from PubChem (CID 142413165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).