1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione
C169H142N20O21S — CID 158784626
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.Cc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccnn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccco1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccs1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccncn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccnnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cncnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccn1
InChIInChI=1S/3C19H17NO2.5C16H13N3O2.C16H13NO3.C16H13NO2S/c1-13-5-4-6-14(11-13)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;1-13-6-2-3-7-14(13)18(21)10-11-19(22)16-12-20-17-9-5-4-8-15(16)17;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;20-14(6-7-15(21)16-17-8-3-9-18-16)12-10-19-13-5-2-1-4-11(12)13;20-15(7-8-16(21)14-6-3-9-18-19-14)12-10-17-13-5-2-1-4-11(12)13;20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14;20-15(11-7-8-18-19-9-11)5-6-16(21)13-10-17-14-4-2-1-3-12(13)14;20-15(5-6-16(21)14-7-8-17-10-19-14)12-9-18-13-4-2-1-3-11(12)13;2*18-14(7-8-15(19)16-6-3-9-20-16)12-10-17-13-5-2-1-4-11(12)13/h2-8,11-12,20H,9-10H2,1H3;2*2-9,12,20H,10-11H2,1H3;1-5,8-10,19H,6-7H2;1-6,9-10,17H,7-8H2;1-4,7-10,19H,5-6H2;1-4,7-10,17H,5-6H2;1-4,7-10,18H,5-6H2;2*1-6,9-10,17H,7-8H2
InChIKeyIRNCTSYDJRZUNR-UHFFFAOYSA-N
MW2821.18 g/mol
LogP34.67
Rot. Bonds50
About 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione
1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 158784626) has the molecular formula C169H142N20O21S and a molecular weight of 2821.18 g/mol. Its IUPAC name is 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione.
Molecular Properties
| Compound Name | 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione |
|---|---|
| PubChem CID | 158784626 |
| Molecular Formula | C169H142N20O21S |
| Molecular Weight | 2821.18 g/mol |
| Exact Mass | 2819.04 |
| IUPAC Name | 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione |
| SMILES | Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.Cc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccnn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccco1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccs1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccncn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccnnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cncnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccn1 |
| InChI | InChI=1S/3C19H17NO2.5C16H13N3O2.C16H13NO3.C16H13NO2S/c1-13-5-4-6-14(11-13)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;1-13-6-2-3-7-14(13)18(21)10-11-19(22)16-12-20-17-9-5-4-8-15(16)17;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;20-14(6-7-15(21)16-17-8-3-9-18-16)12-10-19-13-5-2-1-4-11(12)13;20-15(7-8-16(21)14-6-3-9-18-19-14)12-10-17-13-5-2-1-4-11(12)13;20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14;20-15(11-7-8-18-19-9-11)5-6-16(21)13-10-17-14-4-2-1-3-12(13)14;20-15(5-6-16(21)14-7-8-17-10-19-14)12-9-18-13-4-2-1-3-11(12)13;2*18-14(7-8-15(19)16-6-3-9-20-16)12-10-17-13-5-2-1-4-11(12)13/h2-8,11-12,20H,9-10H2,1H3;2*2-9,12,20H,10-11H2,1H3;1-5,8-10,19H,6-7H2;1-6,9-10,17H,7-8H2;1-4,7-10,19H,5-6H2;1-4,7-10,17H,5-6H2;1-4,7-10,18H,5-6H2;2*1-6,9-10,17H,7-8H2 |
| InChIKey | IRNCTSYDJRZUNR-UHFFFAOYSA-N |
| XLogP | 34.67 |
| TPSA | 641.34 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 211 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2821.18 |
| LogP ≤ 5 | 34.67 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 158784626) is 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1cccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)c1.Cc1ccccc1C(=O)CCC(=O)c1c[nH]c2ccccc12.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccnn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccco1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cccs1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccncn1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ccnnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1cncnc1.O=C(CCC(=O)c1c[nH]c2ccccc12)c1ncccn1.
What is the InChIKey of 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is IRNCTSYDJRZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17NO2.5C16H13N3O2.C16H13NO3.C16H13NO2S/c1-13-5-4-6-14(11-13)18(21)9-10-19(22)16-12-20-17-8-3-2-7-15(16)17;1-13-6-2-3-7-14(13)18(21)10-11-19(22)16-12-20-17-9-5-4-8-15(16)17;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;20-14(6-7-15(21)16-17-8-3-9-18-16)12-10-19-13-5-2-1-4-11(12)13;20-15(7-8-16(21)14-6-3-9-18-19-14)12-10-17-13-5-2-1-4-11(12)13;20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14;20-15(11-7-8-18-19-9-11)5-6-16(21)13-10-17-14-4-2-1-3-12(13)14;20-15(5-6-16(21)14-7-8-17-10-19-14)12-9-18-13-4-2-1-3-11(12)13;2*18-14(7-8-15(19)16-6-3-9-20-16)12-10-17-13-5-2-1-4-11(12)13/h2-8,11-12,20H,9-10H2,1H3;2*2-9,12,20H,10-11H2,1H3;1-5,8-10,19H,6-7H2;1-6,9-10,17H,7-8H2;1-4,7-10,19H,5-6H2;1-4,7-10,17H,5-6H2;1-4,7-10,18H,5-6H2;2*1-6,9-10,17H,7-8H2.
What are the key properties of 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2821.18 g/mol, XLogP of 34.67, 50 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 158784626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158784626 — identifiers, structure, computed properties (public domain)
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