1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
C169H141F8N9O20 — CID 158063881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.COc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1C(F)(F)F.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1F
InChIInChI=1S/2C19H14F3NO2.2C19H17NO3.3C19H17NO2.2C18H14FNO2/c20-19(21,22)15-7-3-1-6-13(15)17(24)9-10-18(25)14-11-23-16-8-4-2-5-12(14)16;20-19(21,22)13-5-3-4-12(10-13)17(24)8-9-18(25)15-11-23-16-7-2-1-6-14(15)16;1-23-19-9-5-3-7-14(19)17(21)10-11-18(22)15-12-20-16-8-4-2-6-13(15)16;1-23-14-6-4-5-13(11-14)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;3*1-13-6-8-14(9-7-13)18(21)10-11-19(22)16-12-20-17-5-3-2-4-15(16)17;19-15-7-3-1-6-13(15)17(21)9-10-18(22)14-11-20-16-8-4-2-5-12(14)16;19-13-5-3-4-12(10-13)17(21)8-9-18(22)15-11-20-16-7-2-1-6-14(15)16/h1-8,11,23H,9-10H2;1-7,10-11,23H,8-9H2;2-9,12,20H,10-11H2,1H3;2-8,11-12,20H,9-10H2,1H3;3*2-9,12,20H,10-11H2,1H3;1-8,11,20H,9-10H2;1-7,10-11,20H,8-9H2
InChIKeyFKZIPFKEWPBZPA-UHFFFAOYSA-N
MW2770.01 g/mol
LogP39.38
Rot. Bonds47
About 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158063881) has the molecular formula C169H141F8N9O20 and a molecular weight of 2770.01 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
Molecular Properties
| Compound Name | 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione |
|---|---|
| PubChem CID | 158063881 |
| Molecular Formula | C169H141F8N9O20 |
| Molecular Weight | 2770.01 g/mol |
| Exact Mass | 2768.02 |
| IUPAC Name | 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione |
| SMILES | COc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.COc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1C(F)(F)F.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1F |
| InChI | InChI=1S/2C19H14F3NO2.2C19H17NO3.3C19H17NO2.2C18H14FNO2/c20-19(21,22)15-7-3-1-6-13(15)17(24)9-10-18(25)14-11-23-16-8-4-2-5-12(14)16;20-19(21,22)13-5-3-4-12(10-13)17(24)8-9-18(25)15-11-23-16-7-2-1-6-14(15)16;1-23-19-9-5-3-7-14(19)17(21)10-11-18(22)15-12-20-16-8-4-2-6-13(15)16;1-23-14-6-4-5-13(11-14)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;3*1-13-6-8-14(9-7-13)18(21)10-11-19(22)16-12-20-17-5-3-2-4-15(16)17;19-15-7-3-1-6-13(15)17(21)9-10-18(22)14-11-20-16-8-4-2-5-12(14)16;19-13-5-3-4-12(10-13)17(21)8-9-18(22)15-11-20-16-7-2-1-6-14(15)16/h1-8,11,23H,9-10H2;1-7,10-11,23H,8-9H2;2-9,12,20H,10-11H2,1H3;2-8,11-12,20H,9-10H2,1H3;3*2-9,12,20H,10-11H2,1H3;1-8,11,20H,9-10H2;1-7,10-11,20H,8-9H2 |
| InChIKey | FKZIPFKEWPBZPA-UHFFFAOYSA-N |
| XLogP | 39.38 |
| TPSA | 467.83 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 206 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2770.01 |
| LogP ≤ 5 | 39.38 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158063881) is 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.COc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccc(F)c1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1C(F)(F)F.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is FKZIPFKEWPBZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14F3NO2.2C19H17NO3.3C19H17NO2.2C18H14FNO2/c20-19(21,22)15-7-3-1-6-13(15)17(24)9-10-18(25)14-11-23-16-8-4-2-5-12(14)16;20-19(21,22)13-5-3-4-12(10-13)17(24)8-9-18(25)15-11-23-16-7-2-1-6-14(15)16;1-23-19-9-5-3-7-14(19)17(21)10-11-18(22)15-12-20-16-8-4-2-6-13(15)16;1-23-14-6-4-5-13(11-14)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;3*1-13-6-8-14(9-7-13)18(21)10-11-19(22)16-12-20-17-5-3-2-4-15(16)17;19-15-7-3-1-6-13(15)17(21)9-10-18(22)14-11-20-16-8-4-2-5-12(14)16;19-13-5-3-4-12(10-13)17(21)8-9-18(22)15-11-20-16-7-2-1-6-14(15)16/h1-8,11,23H,9-10H2;1-7,10-11,23H,8-9H2;2-9,12,20H,10-11H2,1H3;2-8,11-12,20H,9-10H2,1H3;3*2-9,12,20H,10-11H2,1H3;1-8,11,20H,9-10H2;1-7,10-11,20H,8-9H2.
What are the key properties of 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2770.01 g/mol, XLogP of 39.38, 47 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158063881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158063881 — identifiers, structure, computed properties (public domain)
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