methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate

C18H15ClFNO4S — CID 68675545

IUPACmethyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO4S/c1-25-18(22)9-5-15-11-12-10-13(19)2-8-17(12)21(15)26(23,24)16-6-3-14(20)4-7-16/h2-4,6-8,10-11H,5,9H2,1H3
InChIKeyWGLIKFJCQYSUHD-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate

methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate (PubChem CID 68675545) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
PubChem CID68675545
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Namemethyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO4S/c1-25-18(22)9-5-15-11-12-10-13(19)2-8-17(12)21(15)26(23,24)16-6-3-14(20)4-7-16/h2-4,6-8,10-11H,5,9H2,1H3
InChIKeyWGLIKFJCQYSUHD-UHFFFAOYSA-N
XLogP3.78
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
CID 68675957
methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
CID 68677049
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
CID 68677015
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid
CID 68676043
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163481
methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163498
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate (CID 68675545) is methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate is COC(=O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate?
The InChIKey is WGLIKFJCQYSUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-25-18(22)9-5-15-11-12-10-13(19)2-8-17(12)21(15)26(23,24)16-6-3-14(20)4-7-16/h2-4,6-8,10-11H,5,9H2,1H3.
What are the key properties of methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate?
methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate has a molecular weight of 395.84 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate is sourced from PubChem (CID 68675545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).