1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C124H108F4N18O15S — CID 157307724

About 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 157307724) has the molecular formula C124H108F4N18O15S and a molecular weight of 2198.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 157307724
• Molecular Formula: C124H108F4N18O15S
• Molecular Weight: 2198.40 g/mol
• Exact Mass: 2196.79
• IUPAC Name: 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C20H21N3O2.C19H18N2O2.C18H15NO2S.C17H12F3N3O2.C17H15N3O3.C17H15N3O2.C16H12FN3O2/c1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18;1-2-13-5-3-4-6-16(13)19(23)10-9-18(22)14-7-8-17-15(11-14)12-20-21-17;1-12-3-2-9-19-18(12)16(21)6-5-15(20)13-4-7-17-14(11-13)8-10-22-17;18-17(19,20)12-2-1-7-21-16(12)15(25)6-5-14(24)10-3-4-13-11(8-10)9-22-23-13;1-23-16-3-2-8-18-17(16)15(22)7-6-14(21)11-4-5-13-12(9-11)10-19-20-13;1-11-3-2-8-18-17(11)16(22)7-6-15(21)12-4-5-14-13(9-12)10-19-20-14;17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22);3-8,11-12H,2,9-10H2,1H3,(H,20,21);2-4,7-11H,5-6H2,1H3;1-4,7-9H,5-6H2,(H,22,23);2-5,8-10H,6-7H2,1H3,(H,19,20);2-5,8-10H,6-7H2,1H3,(H,19,20);1-4,7-9H,5-6H2,(H,19,20)
• InChIKey: BCRJZOXGNYRIGG-UHFFFAOYSA-N
• XLogP: 24.58
• TPSA: 487.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.40
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 157307724) is 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2[nH]ncc2c1.

What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is BCRJZOXGNYRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C19H18N2O2.C18H15NO2S.C17H12F3N3O2.C17H15N3O3.C17H15N3O2.C16H12FN3O2/c1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18;1-2-13-5-3-4-6-16(13)19(23)10-9-18(22)14-7-8-17-15(11-14)12-20-21-17;1-12-3-2-9-19-18(12)16(21)6-5-15(20)13-4-7-17-14(11-13)8-10-22-17;18-17(19,20)12-2-1-7-21-16(12)15(25)6-5-14(24)10-3-4-13-11(8-10)9-22-23-13;1-23-16-3-2-8-18-17(16)15(22)7-6-14(21)11-4-5-13-12(9-11)10-19-20-13;1-11-3-2-8-18-17(11)16(22)7-6-15(21)12-4-5-14-13(9-12)10-19-20-14;17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22);3-8,11-12H,2,9-10H2,1H3,(H,20,21);2-4,7-11H,5-6H2,1H3;1-4,7-9H,5-6H2,(H,22,23);2-5,8-10H,6-7H2,1H3,(H,19,20);2-5,8-10H,6-7H2,1H3,(H,19,20);1-4,7-9H,5-6H2,(H,19,20).

What are the key properties of 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2198.40 g/mol, XLogP of 24.58, 39 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 157307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).