2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid

C98H114F4N6O17S6 — CID 159645989

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2.Cc1c(Sc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C26H27F2NO4S.C25H27NO4S2.C24H30F2N2O5S.C23H30N2O4S2/c1-17-20(21-14-26(27,28)25(2,3)15-22(21)29(17)16-24(30)31)13-18-9-7-8-12-23(18)34(32,33)19-10-5-4-6-11-19;1-17-24(19-15-25(2,3)14-13-20(19)26(17)16-23(27)28)31-21-11-7-8-12-22(21)32(29,30)18-9-5-4-6-10-18;1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27;1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-12H,13-16H2,1-3H3,(H,30,31);4-12H,13-16H2,1-3H3,(H,27,28);4-7H,8-15H2,1-3H3,(H,29,30);4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyMQYRYMNCTZDCSI-UHFFFAOYSA-N
MW1916.41 g/mol
LogP18.03
Rot. Bonds24

About 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 159645989) has the molecular formula C98H114F4N6O17S6 and a molecular weight of 1916.41 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID159645989
Molecular FormulaC98H114F4N6O17S6
Molecular Weight1916.41 g/mol
Exact Mass1914.65
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2.Cc1c(Sc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C26H27F2NO4S.C25H27NO4S2.C24H30F2N2O5S.C23H30N2O4S2/c1-17-20(21-14-26(27,28)25(2,3)15-22(21)29(17)16-24(30)31)13-18-9-7-8-12-23(18)34(32,33)19-10-5-4-6-11-19;1-17-24(19-15-25(2,3)14-13-20(19)26(17)16-23(27)28)31-21-11-7-8-12-22(21)32(29,30)18-9-5-4-6-10-18;1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27;1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-12H,13-16H2,1-3H3,(H,30,31);4-12H,13-16H2,1-3H3,(H,27,28);4-7H,8-15H2,1-3H3,(H,29,30);4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyMQYRYMNCTZDCSI-UHFFFAOYSA-N
XLogP18.03
TPSA321.19 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.41
LogP ≤ 518.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 159645989) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.Cc1c(Sc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CCC(C)(C)C2.Cc1c(Sc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is MQYRYMNCTZDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO4S.C25H27NO4S2.C24H30F2N2O5S.C23H30N2O4S2/c1-17-20(21-14-26(27,28)25(2,3)15-22(21)29(17)16-24(30)31)13-18-9-7-8-12-23(18)34(32,33)19-10-5-4-6-11-19;1-17-24(19-15-25(2,3)14-13-20(19)26(17)16-23(27)28)31-21-11-7-8-12-22(21)32(29,30)18-9-5-4-6-10-18;1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27;1-16-22(17-14-23(2,3)11-10-18(17)25(16)15-21(26)27)30-19-8-4-5-9-20(19)31(28,29)24-12-6-7-13-24/h4-12H,13-16H2,1-3H3,(H,30,31);4-12H,13-16H2,1-3H3,(H,27,28);4-7H,8-15H2,1-3H3,(H,29,30);4-5,8-9H,6-7,10-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 1916.41 g/mol, XLogP of 18.03, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 159645989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).