2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride

C69H74ClF5N6O10S3 — CID 157086976

IUPAC2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride
SMILESCCn1c(C)c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc21.Cc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl
InChIInChI=1S/C24H26F2N2O2S.C23H24F2N2O4S.C22H23FN2O4S.ClH/c1-3-28-14(2)24(21-13-18(26)6-9-23(21)28)20-11-16-10-15(20)12-22(16)27-31(29,30)19-7-4-17(25)5-8-19;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;1-15-22(19-13-17(23)7-8-20(19)25(15)14-21(26)27)16-9-11-24(12-10-16)30(28,29)18-5-3-2-4-6-18;/h4-9,13,15-16,20,22,27H,3,10-12H2,1-2H3;3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);2-8,13,16H,9-12,14H2,1H3,(H,26,27);1H
InChIKeyKMUMNGRXJOHWTE-UHFFFAOYSA-N
MW1374.03 g/mol
LogP13.46
Rot. Bonds15

About 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride

2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride (PubChem CID 157086976) has the molecular formula C69H74ClF5N6O10S3 and a molecular weight of 1374.03 g/mol. Its IUPAC name is 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride
PubChem CID157086976
Molecular FormulaC69H74ClF5N6O10S3
Molecular Weight1374.03 g/mol
Exact Mass1372.42
IUPAC Name2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride
SMILESCCn1c(C)c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc21.Cc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl
InChIInChI=1S/C24H26F2N2O2S.C23H24F2N2O4S.C22H23FN2O4S.ClH/c1-3-28-14(2)24(21-13-18(26)6-9-23(21)28)20-11-16-10-15(20)12-22(16)27-31(29,30)19-7-4-17(25)5-8-19;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;1-15-22(19-13-17(23)7-8-20(19)25(15)14-21(26)27)16-9-11-24(12-10-16)30(28,29)18-5-3-2-4-6-18;/h4-9,13,15-16,20,22,27H,3,10-12H2,1-2H3;3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);2-8,13,16H,9-12,14H2,1H3,(H,26,27);1H
InChIKeyKMUMNGRXJOHWTE-UHFFFAOYSA-N
XLogP13.46
TPSA210.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001374.03
LogP ≤ 513.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[5-Fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid
CID 130440195
2-[3-[(4,4-difluoro-2-methyl-1,1-dioxo-3H-1lambda6,2-benzothiazin-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1lambda6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
CID 160374879
[9-(Carboxymethyl)carbazol-3-yl]-(4-fluorophenyl)sulfonylazanide;methyl 2-(3-aminocarbazol-9-yl)acetate;methyl 2-[3-[(4-fluorophenyl)sulfonylamino]carbazol-9-yl]acetate;yttrium
CID 157229710
N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]quinoline-2-carboxamide;2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid;trihydrochloride
CID 157450508
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-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
CID 159104881
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
2-[5-Fluoro-3-[4-[(2-fluoro-4-methylphenyl)methylcarbamoylamino]cyclohexen-1-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-[methyl-(4-methylphenyl)sulfonylamino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylsulfonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 160965362
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
2-[3-[1-(2-Chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-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 161703070
2-[5-Fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate
CID 162128905

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride (CID 157086976) is 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride is CCn1c(C)c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc21.Cc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl.
What is the InChIKey of 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride?
The InChIKey is KMUMNGRXJOHWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2S.C23H24F2N2O4S.C22H23FN2O4S.ClH/c1-3-28-14(2)24(21-13-18(26)6-9-23(21)28)20-11-16-10-15(20)12-22(16)27-31(29,30)19-7-4-17(25)5-8-19;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;1-15-22(19-13-17(23)7-8-20(19)25(15)14-21(26)27)16-9-11-24(12-10-16)30(28,29)18-5-3-2-4-6-18;/h4-9,13,15-16,20,22,27H,3,10-12H2,1-2H3;3-6,11-12,16H,7-10,13H2,1-2H3,(H,28,29);2-8,13,16H,9-12,14H2,1H3,(H,26,27);1H.
What are the key properties of 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride?
2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride has a molecular weight of 1374.03 g/mol, XLogP of 13.46, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid;N-[5-(1-ethyl-5-fluoro-2-methylindol-3-yl)-2-bicyclo[2.2.1]heptanyl]-4-fluorobenzenesulfonamide;2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 157086976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).