2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid

C18H16FNO4S — CID 11245359

IUPAC2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyUNZRWCRCVPJLCE-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.26
Rot. Bonds4

About 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid (PubChem CID 11245359) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid
PubChem CID11245359
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyUNZRWCRCVPJLCE-UHFFFAOYSA-N
XLogP3.26
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

MK-7246
CID 45268455
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
[1-(Butane-1-sulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11301859
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
[5-Fluoro-1-(4-methanesulfonyl-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11407637
[5-Fluoro-1-(3-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11494321
[5-Fluoro-1-(4-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11537884
(1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl)-acetic acid
CID 11573799
[1-(2,5-Dichloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11625836
[1-(4-Chloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11675335
[5-Fluoro-1-(4-methoxy-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11717784
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid (CID 11245359) is 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid is Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid?
The InChIKey is UNZRWCRCVPJLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid has a molecular weight of 361.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).