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

C109H98F15N3O20S5 — CID 158251443

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

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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate (PubChem CID 158251443) has the molecular formula C109H98F15N3O20S5 and a molecular weight of 2215.29 g/mol. Its IUPAC name is 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate.

Molecular Properties

• Compound Name: 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate
• PubChem CID: 158251443
• Molecular Formula: C109H98F15N3O20S5
• Molecular Weight: 2215.29 g/mol
• Exact Mass: 2213.51
• IUPAC Name: 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate
• SMILES: CCS(=O)(=O)Oc1cc2c(cc1CO)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.CCS(=O)(=O)Oc1cc2c(cc1OC)C(=O)C(Cc1ncccc1C)C2.O=C1c2cc(O)c(CO)cc2CC1Cc1ccc(SC(F)(F)F)cc1.O=C1c2cc(O)c(CO)cc2CC1Cc1ncccc1C(F)(F)F.O=C1c2ccc(CO)cc2CC1Cc1ccc(SC(F)(F)F)cc1.O=C1c2ccc(CO)cc2CC1Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3O5S2.C19H21NO5S.C18H15F3O3S.C18H15F3O2S.C17H14F3NO3.C17H14F3NO2/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;1-4-26(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;19-18(20,21)24-15-4-1-11(2-5-15)7-14-9-13-8-12(10-22)3-6-16(13)17(14)23;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)14-2-1-5-21-15(14)8-12-7-11-6-10(9-22)3-4-13(11)16(12)23/h3-6,9-10,14,24H,2,7-8,11H2,1H3;5-7,10-11,14H,4,8-9H2,1-3H3;1-4,7-8,12,22-23H,5-6,9H2;1-6,8,14,22H,7,9-10H2;1-3,5,7,10,22-23H,4,6,8H2;1-6,12,22H,7-9H2
• InChIKey: GGTMMVPUBLVAEL-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 378.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2215.29
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate (CID 158251443) is 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate.

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

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

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

The InChIKey is GGTMMVPUBLVAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5S2.C19H21NO5S.C18H15F3O3S.C18H15F3O2S.C17H14F3NO3.C17H14F3NO2/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;1-4-26(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;19-18(20,21)24-15-4-1-11(2-5-15)7-14-9-13-8-12(10-22)3-6-16(13)17(14)23;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)14-2-1-5-21-15(14)8-12-7-11-6-10(9-22)3-4-13(11)16(12)23/h3-6,9-10,14,24H,2,7-8,11H2,1H3;5-7,10-11,14H,4,8-9H2,1-3H3;1-4,7-8,12,22-23H,5-6,9H2;1-6,8,14,22H,7,9-10H2;1-3,5,7,10,22-23H,4,6,8H2;1-6,12,22H,7-9H2.

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

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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate has a molecular weight of 2215.29 g/mol, XLogP of 21.41, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;5-(hydroxymethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;[6-methoxy-2-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate is sourced from PubChem (CID 158251443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).