2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid

C23H24F2N2O4S — CID 130433697

IUPAC2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1
InChIInChI=1S/C23H24F2N2O4S/c1-14-11-17(24)4-6-21(14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-3-18(25)12-19(20)23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29)
InChIKeySYWSIMPVTNKSLJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.19
Rot. Bonds5

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

2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 130433697) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
PubChem CID130433697
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1
InChIInChI=1S/C23H24F2N2O4S/c1-14-11-17(24)4-6-21(14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-3-18(25)12-19(20)23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29)
InChIKeySYWSIMPVTNKSLJ-UHFFFAOYSA-N
XLogP4.19
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[hydroxy(quinolin-2-yl)methyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
CID 157161259
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
2-[1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]acetic acid
CID 67333338
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
CID 130433688
2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid
CID 130433735
2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
CID 145030288
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid (CID 130433697) is 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid is Cc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.
What is the InChIKey of 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is SYWSIMPVTNKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-14-11-17(24)4-6-21(14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-3-18(25)12-19(20)23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130433697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).