C126H159F9N22 — CID 163868419
N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine;N-ethyl-2-(6-isocyano-1H-indol-3-yl)-N-methylethanamine;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-methyl-2-(5-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-(6-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[4-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethanamine (PubChem CID 163868419) has the molecular formula C126H159F9N22 and a molecular weight of 2152.79 g/mol. Its IUPAC name is N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine;N-ethyl-2-(6-isocyano-1H-indol-3-yl)-N-methylethanamine;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-methyl-2-(5-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-(6-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[4-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethanamine.
| Compound Name | N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine;N-ethyl-2-(6-isocyano-1H-indol-3-yl)-N-methylethanamine;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-methyl-2-(5-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-(6-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[4-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethanamine |
|---|---|
| PubChem CID | 163868419 |
| Molecular Formula | C126H159F9N22 |
| Molecular Weight | 2152.79 g/mol |
| Exact Mass | 2151.30 |
| IUPAC Name | N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine;N-ethyl-2-(6-isocyano-1H-indol-3-yl)-N-methylethanamine;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-methyl-2-(5-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-(6-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[4-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethanamine |
| SMILES | CCN(C)CCc1c(C#N)[nH]c2ccccc12.CCN(C)CCc1c(C(F)(F)F)[nH]c2ccccc12.CCN(C)CCc1c[nH]c2c(C#N)cccc12.CCN(C)CCc1c[nH]c2c(C(F)(F)F)cccc12.CCN(C)CCc1c[nH]c2cc(C)ccc12.CCN(C)CCc1c[nH]c2ccc(C)cc12.CCN(C)CCc1c[nH]c2cccc(C(F)(F)F)c12.[C-]#[N+]c1ccc2[nH]cc(CCN(C)CC)c2c1.[C-]#[N+]c1ccc2c(CCN(C)CC)c[nH]c2c1 |
| InChI | InChI=1S/3C14H17F3N2.4C14H17N3.2C14H20N2/c1-3-19(2)8-7-10-9-18-12-6-4-5-11(13(10)12)14(15,16)17;1-3-19(2)8-7-10-9-18-13-11(10)5-4-6-12(13)14(15,16)17;1-3-19(2)9-8-11-10-6-4-5-7-12(10)18-13(11)14(15,16)17;1-4-17(3)8-7-11-10-16-14-6-5-12(15-2)9-13(11)14;1-4-17(3)8-7-11-10-16-14-9-12(15-2)5-6-13(11)14;1-3-17(2)8-7-12-10-16-14-11(9-15)5-4-6-13(12)14;1-3-17(2)9-8-12-11-6-4-5-7-13(11)16-14(12)10-15;1-4-16(3)8-7-12-10-15-14-6-5-11(2)9-13(12)14;1-4-16(3)8-7-12-10-15-14-9-11(2)5-6-13(12)14/h2*4-6,9,18H,3,7-8H2,1-2H3;4-7,18H,3,8-9H2,1-2H3;2*5-6,9-10,16H,4,7-8H2,1,3H3;4-6,10,16H,3,7-8H2,1-2H3;4-7,16H,3,8-9H2,1-2H3;2*5-6,9-10,15H,4,7-8H2,1-3H3 |
| InChIKey | PIRJICKHTGSWCK-UHFFFAOYSA-N |
| XLogP | 28.48 |
| TPSA | 227.57 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2152.79 |
| LogP ≤ 5 | 28.48 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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