2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid

C104H102F4N10O13S — CID 157376545

About 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 157376545) has the molecular formula C104H102F4N10O13S and a molecular weight of 1808.08 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid
• PubChem CID: 157376545
• Molecular Formula: C104H102F4N10O13S
• Molecular Weight: 1808.08 g/mol
• Exact Mass: 1806.73
• IUPAC Name: 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid
• SMILES: Cc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1
• InChI: InChI=1S/C28H27FN2O3.C27H26FN3O3.C26H24FN3O3.C23H25FN2O4S/c1-17-27(24-15-20(29)11-14-25(24)31(17)16-26(32)33)19-9-12-21(13-10-19)30-28(34)23-8-4-6-18-5-2-3-7-22(18)23;1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-3-6-19(7-4-15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)21-8-5-18(24)13-20(21)23/h2-8,11,14-15,19,21H,9-10,12-13,16H2,1H3,(H,30,34)(H,32,33);2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33);2-9,14,18H,10-13,15H2,1H3,(H,31,32);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28)
• InChIKey: BKJUGFCAXYPAIA-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 310.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.08
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid (CID 157376545) is 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid is Cc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3cccc4ccccc34)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.

What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?

The InChIKey is BKJUGFCAXYPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3.C27H26FN3O3.C26H24FN3O3.C23H25FN2O4S/c1-17-27(24-15-20(29)11-14-25(24)31(17)16-26(32)33)19-9-12-21(13-10-19)30-28(34)23-8-4-6-18-5-2-3-7-22(18)23;1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23;1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22;1-15-3-6-19(7-4-15)31(29,30)25-11-9-17(10-12-25)23-16(2)26(14-22(27)28)21-8-5-18(24)13-20(21)23/h2-8,11,14-15,19,21H,9-10,12-13,16H2,1H3,(H,30,34)(H,32,33);2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33);2-9,14,18H,10-13,15H2,1H3,(H,31,32);3-8,13,17H,9-12,14H2,1-2H3,(H,27,28).

What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?

2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 1808.08 g/mol, XLogP of 19.75, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(naphthalene-1-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 157376545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).