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

C133H120F4N12O16 — CID 159538602

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

1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159538602) has the molecular formula C133H120F4N12O16 and a molecular weight of 2218.48 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 159538602
• Molecular Formula: C133H120F4N12O16
• Molecular Weight: 2218.48 g/mol
• Exact Mass: 2216.89
• IUPAC Name: 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.CN(C)Cc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2occc2c1.COc1cccnc1C(=O)CCC(=O)c1c[nH]c2ccccc12.Cc1cccnc1C(=O)CCC(=O)c1c[nH]c2ccccc12.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccc1C(F)(F)F.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccc1F
• InChI: InChI=1S/C21H22N2O2.C21H21NO3.C20H19NO2.C18H13F3N2O2.C18H16N2O3.C18H16N2O2.C17H13FN2O2/c1-23(2)14-15-7-3-4-8-16(15)20(24)11-12-21(25)18-13-22-19-10-6-5-9-17(18)19;1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;1-2-14-7-3-4-8-15(14)19(22)11-12-20(23)17-13-21-18-10-6-5-9-16(17)18;19-18(20,21)13-5-3-9-22-17(13)16(25)8-7-15(24)12-10-23-14-6-2-1-4-11(12)14;1-23-17-7-4-10-19-18(17)16(22)9-8-15(21)13-11-20-14-6-3-2-5-12(13)14;1-12-5-4-10-19-18(12)17(22)9-8-16(21)14-11-20-15-7-3-2-6-13(14)15;18-13-5-3-9-19-17(13)16(22)8-7-15(21)12-10-20-14-6-2-1-4-11(12)14/h3-10,13,22H,11-12,14H2,1-2H3;3-7,10-13H,8-9,14H2,1-2H3;3-10,13,21H,2,11-12H2,1H3;1-6,9-10,23H,7-8H2;2-7,10-11,20H,8-9H2,1H3;2-7,10-11,20H,8-9H2,1H3;1-6,9-10,20H,7-8H2
• InChIKey: MDXHUWHMCWFYCL-UHFFFAOYSA-N
• XLogP: 28.10
• TPSA: 414.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.48
LogP ≤ 5	28.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 159538602) is 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

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

The canonical SMILES for 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.CN(C)Cc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2occc2c1.COc1cccnc1C(=O)CCC(=O)c1c[nH]c2ccccc12.Cc1cccnc1C(=O)CCC(=O)c1c[nH]c2ccccc12.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccc1C(F)(F)F.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccc1F.

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

The InChIKey is MDXHUWHMCWFYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C21H21NO3.C20H19NO2.C18H13F3N2O2.C18H16N2O3.C18H16N2O2.C17H13FN2O2/c1-23(2)14-15-7-3-4-8-16(15)20(24)11-12-21(25)18-13-22-19-10-6-5-9-17(18)19;1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;1-2-14-7-3-4-8-15(14)19(22)11-12-20(23)17-13-21-18-10-6-5-9-16(17)18;19-18(20,21)13-5-3-9-22-17(13)16(25)8-7-15(24)12-10-23-14-6-2-1-4-11(12)14;1-23-17-7-4-10-19-18(17)16(22)9-8-15(21)13-11-20-14-6-3-2-5-12(13)14;1-12-5-4-10-19-18(12)17(22)9-8-16(21)14-11-20-15-7-3-2-6-13(14)15;18-13-5-3-9-19-17(13)16(22)8-7-15(21)12-10-20-14-6-2-1-4-11(12)14/h3-10,13,22H,11-12,14H2,1-2H3;3-7,10-13H,8-9,14H2,1-2H3;3-10,13,21H,2,11-12H2,1H3;1-6,9-10,23H,7-8H2;2-7,10-11,20H,8-9H2,1H3;2-7,10-11,20H,8-9H2,1H3;1-6,9-10,20H,7-8H2.

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

1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2218.48 g/mol, XLogP of 28.10, 41 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).