2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid

C70H70F4N6O12S3 — CID 161408473

About 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 161408473) has the molecular formula C70H70F4N6O12S3 and a molecular weight of 1359.55 g/mol. Its IUPAC name is 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 Name: 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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: 161408473
• Molecular Formula: C70H70F4N6O12S3
• Molecular Weight: 1359.55 g/mol
• Exact Mass: 1358.41
• IUPAC Name: 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
• SMILES: C#Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1c(C2CC3CCC2N3S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1
• InChI: InChI=1S/C24H23FN2O4S.C23H22F2N2O4S.C23H25FN2O4S/c1-3-17-4-7-20(8-5-17)32(30,31)26-12-10-18(11-13-26)24-16(2)27(15-23(28)29)22-9-6-19(25)14-21(22)24;1-13-23(18-10-15(25)4-8-20(18)26(13)12-22(28)29)19-11-16-5-9-21(19)27(16)32(30,31)17-6-2-14(24)3-7-17;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/h1,4-9,14,18H,10-13,15H2,2H3,(H,28,29);2-4,6-8,10,16,19,21H,5,9,11-12H2,1H3,(H,28,29);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
• InChIKey: VVDUNUFBDBFYSF-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 238.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.55
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 161408473) is 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 C#Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.Cc1c(C2CC3CCC2N3S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)O)c3ccc(F)cc23)CC1.

What is the InChIKey of 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 VVDUNUFBDBFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S.C23H22F2N2O4S.C23H25FN2O4S/c1-3-17-4-7-20(8-5-17)32(30,31)26-12-10-18(11-13-26)24-16(2)27(15-23(28)29)22-9-6-19(25)14-21(22)24;1-13-23(18-10-15(25)4-8-20(18)26(13)12-22(28)29)19-11-16-5-9-21(19)27(16)32(30,31)17-6-2-14(24)3-7-17;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/h1,4-9,14,18H,10-13,15H2,2H3,(H,28,29);2-4,6-8,10,16,19,21H,5,9,11-12H2,1H3,(H,28,29);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28).

What are the key properties of 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 1359.55 g/mol, XLogP of 11.79, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(4-ethynylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[7-(4-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-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 161408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).