methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate

C22H24FNO4S — CID 154715470

IUPACmethyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate
SMILESCOC(=O)CC(F)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C22H24FNO4S/c1-16-10-12-19(13-11-16)29(26,27)24-15-17(20-8-3-4-9-21(20)24)6-5-7-18(23)14-22(25)28-2/h3-4,8-13,15,18H,5-7,14H2,1-2H3
InChIKeyYACGVHGEOROWHJ-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.41
Rot. Bonds8

About methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate

methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate (PubChem CID 154715470) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate
PubChem CID154715470
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate
SMILESCOC(=O)CC(F)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C22H24FNO4S/c1-16-10-12-19(13-11-16)29(26,27)24-15-17(20-8-3-4-9-21(20)24)6-5-7-18(23)14-22(25)28-2/h3-4,8-13,15,18H,5-7,14H2,1-2H3
InChIKeyYACGVHGEOROWHJ-UHFFFAOYSA-N
XLogP4.41
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
3-{1-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-2-methyl-3-pyridin-3-ylmethyl-1H-indol-5-yl}-propionic acid
CID 10323516
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole;oxalic acid
CID 44397256
3-{1-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-3-methyl-2-pyridin-4-ylmethyl-1H-indol-5-yl}-propionic acid
CID 44404186
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
1H-Indole, 3-acetyl-1-(phenylsulfonyl)-
CID 848535
(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 2211098
N,N-dimethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 9927441
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate?
The IUPAC name of methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate (CID 154715470) is methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate.
What is the SMILES notation for methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate?
The canonical SMILES for methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate is COC(=O)CC(F)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate?
The InChIKey is YACGVHGEOROWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-16-10-12-19(13-11-16)29(26,27)24-15-17(20-8-3-4-9-21(20)24)6-5-7-18(23)14-22(25)28-2/h3-4,8-13,15,18H,5-7,14H2,1-2H3.
What are the key properties of methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate?
methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate has a molecular weight of 417.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-[1-(4-methylphenyl)sulfonylindol-3-yl]hexanoate is sourced from PubChem (CID 154715470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).