methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate

C20H21NO5S — CID 134933724

IUPACmethyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
SMILESCOC(=O)Cc1c(CCO)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)27(24,25)21-18-6-4-3-5-16(18)17(11-12-22)19(21)13-20(23)26-2/h3-10,22H,11-13H2,1-2H3
InChIKeyGGPCZFXEFMZZNS-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate

methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate (PubChem CID 134933724) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
PubChem CID134933724
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
SMILESCOC(=O)Cc1c(CCO)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)27(24,25)21-18-6-4-3-5-16(18)17(11-12-22)19(21)13-20(23)26-2/h3-10,22H,11-13H2,1-2H3
InChIKeyGGPCZFXEFMZZNS-UHFFFAOYSA-N
XLogP2.44
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
CID 118886856
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 138983524
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate?
The IUPAC name of methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate (CID 134933724) is methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate?
The canonical SMILES for methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate is COC(=O)Cc1c(CCO)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate?
The InChIKey is GGPCZFXEFMZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)27(24,25)21-18-6-4-3-5-16(18)17(11-12-22)19(21)13-20(23)26-2/h3-10,22H,11-13H2,1-2H3.
What are the key properties of methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate?
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate has a molecular weight of 387.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate is sourced from PubChem (CID 134933724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).