2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid

C98H86F4N12O13S — CID 161311436

IUPAC2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid
SMILESCc1c(-c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1
InChIInChI=1S/C27H20FN3O3.C25H22FN3O3.C24H21FN4O3.C22H23FN2O4S/c1-16-26(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;1-14-24(19-12-17(26)7-9-22(19)29(14)13-23(30)31)16-10-18(11-16)27-25(32)21-8-6-15-4-2-3-5-20(15)28-21;1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19;1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h2-14H,15H2,1H3,(H,29,34)(H,32,33);2-9,12,16,18H,10-11,13H2,1H3,(H,27,32)(H,30,31);2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31);3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyVIYBUUPNVOVYHI-UHFFFAOYSA-N
MW1747.90 g/mol
LogP17.54
Rot. Bonds21

About 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid (PubChem CID 161311436) has the molecular formula C98H86F4N12O13S and a molecular weight of 1747.90 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid
PubChem CID161311436
Molecular FormulaC98H86F4N12O13S
Molecular Weight1747.90 g/mol
Exact Mass1746.61
IUPAC Name2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid
SMILESCc1c(-c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1
InChIInChI=1S/C27H20FN3O3.C25H22FN3O3.C24H21FN4O3.C22H23FN2O4S/c1-16-26(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;1-14-24(19-12-17(26)7-9-22(19)29(14)13-23(30)31)16-10-18(11-16)27-25(32)21-8-6-15-4-2-3-5-20(15)28-21;1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19;1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h2-14H,15H2,1H3,(H,29,34)(H,32,33);2-9,12,16,18H,10-11,13H2,1H3,(H,27,32)(H,30,31);2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31);3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyVIYBUUPNVOVYHI-UHFFFAOYSA-N
XLogP17.54
TPSA353.95 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001747.90
LogP ≤ 517.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145634
[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145705
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
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
CID 158100702
CID 158378077
CID 158378077
2-[5-Fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]indol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid);2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;hydrochloride
CID 158522248
2-[5-fluoro-2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)phenyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid;hydrochloride
CID 158535293
2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-lambda6-sulfanyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-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;hydrochloride
CID 158923602
2-[5-Fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-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-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
CID 159489994
2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride
CID 159961475
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-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylsulfonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 160164627
2-[5-fluoro-3-[2-[(4-fluorophenyl)-methylidene-oxo-lambda6-sulfanyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 160209567

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid (CID 161311436) is 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid is Cc1c(-c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid?
The InChIKey is VIYBUUPNVOVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3.C25H22FN3O3.C24H21FN4O3.C22H23FN2O4S/c1-16-26(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;1-14-24(19-12-17(26)7-9-22(19)29(14)13-23(30)31)16-10-18(11-16)27-25(32)21-8-6-15-4-2-3-5-20(15)28-21;1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19;1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h2-14H,15H2,1H3,(H,29,34)(H,32,33);2-9,12,16,18H,10-11,13H2,1H3,(H,27,32)(H,30,31);2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31);3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid has a molecular weight of 1747.90 g/mol, XLogP of 17.54, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[3-(quinoline-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)phenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 161311436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).