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

C132H133F18N3O25S7 — CID 158657489

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

bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate (PubChem CID 158657489) has the molecular formula C132H133F18N3O25S7 and a molecular weight of 2727.94 g/mol. Its IUPAC name is bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate.

Molecular Properties

• Compound Name: bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate
• PubChem CID: 158657489
• Molecular Formula: C132H133F18N3O25S7
• Molecular Weight: 2727.94 g/mol
• Exact Mass: 2725.70
• IUPAC Name: bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate
• SMILES: C.C.C.C.C.CCS(=O)(=O)Oc1cc2c(cc1CO)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.CCS(=O)(=O)Oc1cc2c(cc1OC)C(=O)C(Cc1ncccc1C)C2.CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.O=C1c2cc(O)c(CO)cc2CC1Cc1ccc(SC(F)(F)F)cc1.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2ccc(O)cc2CC1Cc1ccc(SC(F)(F)F)cc1
• InChI: InChI=1S/C20H19F3O5S2.C19H17F3O4S2.C19H21NO5S.C18H15F3O3S.2C17H14F3NO3.C17H13F3O2S.5CH4/c1-2-30(26,27)28-18-10-17-13(9-15(18)11-24)8-14(19(17)25)7-12-3-5-16(6-4-12)29-20(21,22)23;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;1-4-26(22,23)25-18-10-13-8-14(9-16-12(2)6-5-7-20-16)19(21)15(13)11-17(18)24-3;19-18(20,21)25-14-3-1-10(2-4-14)5-12-6-11-7-13(9-22)16(23)8-15(11)17(12)24;2*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;;;;;/h3-6,9-10,14,24H,2,7-8,11H2,1H3;3-8,11,14H,2,9-10H2,1H3;5-7,10-11,14H,4,8-9H2,1-3H3;1-4,7-8,12,22-23H,5-6,9H2;2*1-3,5,7,10,22-23H,4,6,8H2;1-6,9,12,21H,7-8H2;5*1H4
• InChIKey: ICIAKCNLRJKHOP-UHFFFAOYSA-N
• XLogP: 29.13
• TPSA: 459.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.94
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate (CID 158657489) is bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate.

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

The canonical SMILES for bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate is C.C.C.C.C.CCS(=O)(=O)Oc1cc2c(cc1CO)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.CCS(=O)(=O)Oc1cc2c(cc1OC)C(=O)C(Cc1ncccc1C)C2.CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.O=C1c2cc(O)c(CO)cc2CC1Cc1ccc(SC(F)(F)F)cc1.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2ccc(O)cc2CC1Cc1ccc(SC(F)(F)F)cc1.

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

The InChIKey is ICIAKCNLRJKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5S2.C19H17F3O4S2.C19H21NO5S.C18H15F3O3S.2C17H14F3NO3.C17H13F3O2S.5CH4/c1-2-30(26,27)28-18-10-17-13(9-15(18)11-24)8-14(19(17)25)7-12-3-5-16(6-4-12)29-20(21,22)23;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;1-4-26(22,23)25-18-10-13-8-14(9-16-12(2)6-5-7-20-16)19(21)15(13)11-17(18)24-3;19-18(20,21)25-14-3-1-10(2-4-14)5-12-6-11-7-13(9-22)16(23)8-15(11)17(12)24;2*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;;;;;/h3-6,9-10,14,24H,2,7-8,11H2,1H3;3-8,11,14H,2,9-10H2,1H3;5-7,10-11,14H,4,8-9H2,1-3H3;1-4,7-8,12,22-23H,5-6,9H2;2*1-3,5,7,10,22-23H,4,6,8H2;1-6,9,12,21H,7-8H2;5*1H4.

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

bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate has a molecular weight of 2727.94 g/mol, XLogP of 29.13, 32 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-hydroxy-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);6-hydroxy-5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-(hydroxymethyl)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydroinden-5-yl] ethanesulfonate;5-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;methane;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate;[1-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-5-yl] ethanesulfonate is sourced from PubChem (CID 158657489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).