2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate

C115H103F20N5O21S4 — CID 159388577

About 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate

2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate (PubChem CID 159388577) has the molecular formula C115H103F20N5O21S4 and a molecular weight of 2399.33 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate
• PubChem CID: 159388577
• Molecular Formula: C115H103F20N5O21S4
• Molecular Weight: 2399.33 g/mol
• Exact Mass: 2397.57
• IUPAC Name: 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate
• SMILES: CCS(=O)(=O)Oc1cc2c(cc1CO)CC(Cc1ncccc1C(F)(F)F)C2=O.CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(c1ccc(OC(F)(F)F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(c1ccc(OC(F)(F)F)cc1F)C2=O.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2ccc(O)cc2CC1Cc1ccc(SC(F)(F)F)cc1
• InChI: InChI=1S/C22H22F4N2O3.C21H19F4NO4.C19H18F3NO5S.C19H17F3O4S2.C17H14F3NO3.C17H13F3O2S/c1-27-5-7-28(8-6-27)19-10-13-9-17(21(29)16(13)12-20(19)30-2)15-4-3-14(11-18(15)23)31-22(24,25)26;1-28-19-11-15-12(9-18(19)26-4-6-29-7-5-26)8-16(20(15)27)14-3-2-13(10-17(14)22)30-21(23,24)25;1-2-29(26,27)28-17-9-14-11(7-13(17)10-24)6-12(18(14)25)8-16-15(19(20,21)22)4-3-5-23-16;1-2-28(24,25)26-15-5-8-17-13(11-15)10-14(18(17)23)9-12-3-6-16(7-4-12)27-19(20,21)22;18-17(19,20)13-2-1-3-21-14(13)6-10-4-9-5-11(8-22)15(23)7-12(9)16(10)24;18-17(19,20)23-14-4-1-10(2-5-14)7-12-8-11-9-13(21)3-6-15(11)16(12)22/h3-4,10-12,17H,5-9H2,1-2H3;2-3,9-11,16H,4-8H2,1H3;3-5,7,9,12,24H,2,6,8,10H2,1H3;3-8,11,14H,2,9-10H2,1H3;1-3,5,7,10,22-23H,4,6,8H2;1-6,9,12,21H,7-8H2
• InChIKey: LLUXTTVNZUXDLX-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 351.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.33
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate?

The IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate (CID 159388577) is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate.

What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate?

The canonical SMILES for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1cc2c(cc1CO)CC(Cc1ncccc1C(F)(F)F)C2=O.CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(c1ccc(OC(F)(F)F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(c1ccc(OC(F)(F)F)cc1F)C2=O.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2ccc(O)cc2CC1Cc1ccc(SC(F)(F)F)cc1.

What is the InChIKey of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate?

The InChIKey is LLUXTTVNZUXDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3.C21H19F4NO4.C19H18F3NO5S.C19H17F3O4S2.C17H14F3NO3.C17H13F3O2S/c1-27-5-7-28(8-6-27)19-10-13-9-17(21(29)16(13)12-20(19)30-2)15-4-3-14(11-18(15)23)31-22(24,25)26;1-28-19-11-15-12(9-18(19)26-4-6-29-7-5-26)8-16(20(15)27)14-3-2-13(10-17(14)22)30-21(23,24)25;1-2-29(26,27)28-17-9-14-11(7-13(17)10-24)6-12(18(14)25)8-16-15(19(20,21)22)4-3-5-23-16;1-2-28(24,25)26-15-5-8-17-13(11-15)10-14(18(17)23)9-12-3-6-16(7-4-12)27-19(20,21)22;18-17(19,20)13-2-1-3-21-14(13)6-10-4-9-5-11(8-22)15(23)7-12(9)16(10)24;18-17(19,20)23-14-4-1-10(2-5-14)7-12-8-11-9-13(21)3-6-15(11)16(12)22/h3-4,10-12,17H,5-9H2,1-2H3;2-3,9-11,16H,4-8H2,1H3;3-5,7,9,12,24H,2,6,8,10H2,1H3;3-8,11,14H,2,9-10H2,1H3;1-3,5,7,10,22-23H,4,6,8H2;1-6,9,12,21H,7-8H2.

What are the key properties of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate?

2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate has a molecular weight of 2399.33 g/mol, XLogP of 23.14, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate is sourced from PubChem (CID 159388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).