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

C18H17NO5S — CID 598937

IUPACmethyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C18H17NO5S/c1-23-14-7-9-15(10-8-14)25(21,22)19-12-13(11-18(20)24-2)16-5-3-4-6-17(16)19/h3-10,12H,11H2,1-2H3
InChIKeyZKZZWARSLVSVKJ-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.60
Rot. Bonds5

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

methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate (PubChem CID 598937) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
PubChem CID598937
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C18H17NO5S/c1-23-14-7-9-15(10-8-14)25(21,22)19-12-13(11-18(20)24-2)16-5-3-4-6-17(16)19/h3-10,12H,11H2,1-2H3
InChIKeyZKZZWARSLVSVKJ-UHFFFAOYSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
methyl 2-(1-hydroxyindol-3-yl)acetate
CID 15081201
methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
CID 89345094
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
methyl 2-(1-propan-2-ylindol-3-yl)acetate
CID 139389299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate (CID 598937) is methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate is COC(=O)Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate?
The InChIKey is ZKZZWARSLVSVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-23-14-7-9-15(10-8-14)25(21,22)19-12-13(11-18(20)24-2)16-5-3-4-6-17(16)19/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate?
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate has a molecular weight of 359.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate is sourced from PubChem (CID 598937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).