2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
C104H88N12O10S2 — CID 159311307
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
SMILESCCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1oc1ccccc12.CCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1sc1ccccc12.CCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C24H20N2O2.C24H20N2OS.C21H19N3O3.C19H15N3O3.C16H14N2OS/c2*1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h2*4-13,20,23H,3H2,1-2H3;5-10H,4,12H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3
InChIKeyLCOVBFDCMCURET-UHFFFAOYSA-N
MW1730.06 g/mol
LogP23.51
Rot. Bonds15
About 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile (PubChem CID 159311307) has the molecular formula C104H88N12O10S2 and a molecular weight of 1730.06 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile.
Molecular Properties
| Compound Name | 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile |
|---|---|
| PubChem CID | 159311307 |
| Molecular Formula | C104H88N12O10S2 |
| Molecular Weight | 1730.06 g/mol |
| Exact Mass | 1728.62 |
| IUPAC Name | 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile |
| SMILES | CCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1oc1ccccc12.CCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1sc1ccccc12.CCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21 |
| InChI | InChI=1S/C24H20N2O2.C24H20N2OS.C21H19N3O3.C19H15N3O3.C16H14N2OS/c2*1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h2*4-13,20,23H,3H2,1-2H3;5-10H,4,12H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3 |
| InChIKey | LCOVBFDCMCURET-UHFFFAOYSA-N |
| XLogP | 23.51 |
| TPSA | 275.05 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1730.06 |
| LogP ≤ 5 | 23.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The IUPAC name of 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile (CID 159311307) is 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile.
What is the SMILES notation for 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The canonical SMILES for 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile is CCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1oc1ccccc12.CCN1c2cc(OC)ccc2C(C#N)C1c1cccc2c1sc1ccccc12.CCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The InChIKey is LCOVBFDCMCURET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C24H20N2OS.C21H19N3O3.C19H15N3O3.C16H14N2OS/c2*1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h2*4-13,20,23H,3H2,1-2H3;5-10H,4,12H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3.
What are the key properties of 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile has a molecular weight of 1730.06 g/mol, XLogP of 23.51, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;2-dibenzothiophen-4-yl-1-ethyl-6-methoxy-2,3-dihydroindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile is sourced from PubChem (CID 159311307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159311307 — identifiers, structure, computed properties (public domain)
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