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

C73H76F4N6O11S2 — CID 157161259

IUPAC2-[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
SMILESCc1c(C2CCC(C(O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.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/C27H27FN2O3.C23H24F2N2O4S.C23H25FN2O4S/c1-16-26(21-14-20(28)11-13-24(21)30(16)15-25(31)32)18-6-8-19(9-7-18)27(33)23-12-10-17-4-2-3-5-22(17)29-23;1-14-3-6-21(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;1-15-5-3-4-6-21(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/h2-5,10-14,18-19,27,33H,6-9,15H2,1H3,(H,31,32);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)
InChIKeyAMKCANMUYQFIHA-UHFFFAOYSA-N
MW1353.57 g/mol
LogP13.97
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-[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

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 (PubChem CID 157161259) has the molecular formula C73H76F4N6O11S2 and a molecular weight of 1353.57 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-[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.

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-[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
PubChem CID157161259
Molecular FormulaC73H76F4N6O11S2
Molecular Weight1353.57 g/mol
Exact Mass1352.49
IUPAC Name2-[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
SMILESCc1c(C2CCC(C(O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.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/C27H27FN2O3.C23H24F2N2O4S.C23H25FN2O4S/c1-16-26(21-14-20(28)11-13-24(21)30(16)15-25(31)32)18-6-8-19(9-7-18)27(33)23-12-10-17-4-2-3-5-22(17)29-23;1-14-3-6-21(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;1-15-5-3-4-6-21(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/h2-5,10-14,18-19,27,33H,6-9,15H2,1H3,(H,31,32);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)
InChIKeyAMKCANMUYQFIHA-UHFFFAOYSA-N
XLogP13.97
TPSA234.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.57
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-[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?
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-[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) is 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.
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-[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?
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-[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 is Cc1c(C2CCC(C(O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.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-[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?
The InChIKey is AMKCANMUYQFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3.C23H24F2N2O4S.C23H25FN2O4S/c1-16-26(21-14-20(28)11-13-24(21)30(16)15-25(31)32)18-6-8-19(9-7-18)27(33)23-12-10-17-4-2-3-5-22(17)29-23;1-14-3-6-21(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;1-15-5-3-4-6-21(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/h2-5,10-14,18-19,27,33H,6-9,15H2,1H3,(H,31,32);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-[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?
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 has a molecular weight of 1353.57 g/mol, XLogP of 13.97, 15 rotatable bonds, 4 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-[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 is sourced from PubChem (CID 157161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).