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

C69H73F5N6O12S3 — CID 160808931

IUPAC2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1
InChIInChI=1S/2C23H24F2N2O4S.C23H25FN2O4S/c1-14-3-6-21(19(25)11-14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-4-17(24)12-18(20)23;1-14-11-17(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;1-15-5-3-4-6-21(15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)20-8-7-18(24)13-19(20)23/h2*3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
InChIKeySEBGZKSPVSPKAY-UHFFFAOYSA-N
MW1369.56 g/mol
LogP12.43
Rot. Bonds15

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

2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 160808931) has the molecular formula C69H73F5N6O12S3 and a molecular weight of 1369.56 g/mol. Its IUPAC name is 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
PubChem CID160808931
Molecular FormulaC69H73F5N6O12S3
Molecular Weight1369.56 g/mol
Exact Mass1368.44
IUPAC Name2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1
InChIInChI=1S/2C23H24F2N2O4S.C23H25FN2O4S/c1-14-3-6-21(19(25)11-14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-4-17(24)12-18(20)23;1-14-11-17(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;1-15-5-3-4-6-21(15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)20-8-7-18(24)13-19(20)23/h2*3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
InChIKeySEBGZKSPVSPKAY-UHFFFAOYSA-N
XLogP12.43
TPSA238.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.56
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid with MolForge

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Related Compounds

US10800765, Example 78
CID 138662366
[3-(6-Fluoro-1,1-dioxo-2-phenethyl-2,3-dihydro-1H-1lambda6-benzo[d]isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid
CID 11627082
2-[5-Fluoro-3-[[2-[(4-fluorophenyl)-methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid
CID 42644620
2-(5-Fluoro-2-methyl-3-(2-(pyrrolidin-1-ylsulfonyl)benzyl)-1H-indol-1-yl)acetic Acid
CID 44196879
{5-Fluoro-2-methyl-3-[2-(methylphenylsulfamoyl)benzyl]indol-1-yl}acetic acid
CID 58201225
{3-[2-(3-Fluoro-benzyl)-3-methyl-1,1-dioxo-2,3-dihydro-1H-1lambda6-benzo[d]isothiazol-3-yl]-2-methyl-indol-1-yl}-acetic Acid
CID 59753823
2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
CID 59753830
2-(5-fluoro-2-methyl-3-(2-(piperidin-1-ylsulfonyl)benzyl)-1H-indol-1-yl)acetic acid
CID 67159551
2-[3-[[1-(Benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159777
2-[5-Fluoro-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid
CID 67160263
[2-[3-[[2-(Butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 91166131
[2-[3-[(2-Cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate
CID 91220926

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid (CID 160808931) is 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid is Cc1cc(F)ccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.
What is the InChIKey of 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is SEBGZKSPVSPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24F2N2O4S.C23H25FN2O4S/c1-14-3-6-21(19(25)11-14)32(30,31)26-9-7-16(8-10-26)23-15(2)27(13-22(28)29)20-5-4-17(24)12-18(20)23;1-14-11-17(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;1-15-5-3-4-6-21(15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)20-8-7-18(24)13-19(20)23/h2*3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid?
2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 1369.56 g/mol, XLogP of 12.43, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[1-(2-fluoro-4-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;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 160808931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).