methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate

C21H22ClNO6S — CID 68675620

IUPACmethyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClNO6S/c1-21(2,20(24)28-4)29-13-16-12-14-11-15(22)5-10-19(14)23(16)30(25,26)18-8-6-17(27-3)7-9-18/h5-12H,13H2,1-4H3
InChIKeyFJDJMYJXQDTLPH-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate

methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate (PubChem CID 68675620) has the molecular formula C21H22ClNO6S and a molecular weight of 451.93 g/mol. Its IUPAC name is methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate
PubChem CID68675620
Molecular FormulaC21H22ClNO6S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Namemethyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClNO6S/c1-21(2,20(24)28-4)29-13-16-12-14-11-15(22)5-10-19(14)23(16)30(25,26)18-8-6-17(27-3)7-9-18/h5-12H,13H2,1-4H3
InChIKeyFJDJMYJXQDTLPH-UHFFFAOYSA-N
XLogP4.01
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate (CID 68675620) is methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate is COC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate?
The InChIKey is FJDJMYJXQDTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6S/c1-21(2,20(24)28-4)29-13-16-12-14-11-15(22)5-10-19(14)23(16)30(25,26)18-8-6-17(27-3)7-9-18/h5-12H,13H2,1-4H3.
What are the key properties of methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate?
methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate has a molecular weight of 451.93 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]methoxy]-2-methylpropanoate is sourced from PubChem (CID 68675620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).