C145H157N21O2S7 — CID 159394912
N'-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;2-[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylpropan-1-amine;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;2-(3-pyridin-4-yl-1H-indol-5-yl)-1-thiophen-2-ylethanimine (PubChem CID 159394912) has the molecular formula C145H157N21O2S7 and a molecular weight of 2450.46 g/mol. Its IUPAC name is N'-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;2-[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylpropan-1-amine;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;2-(3-pyridin-4-yl-1H-indol-5-yl)-1-thiophen-2-ylethanimine.
| Compound Name | N'-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;2-[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylpropan-1-amine;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;2-(3-pyridin-4-yl-1H-indol-5-yl)-1-thiophen-2-ylethanimine |
|---|---|
| PubChem CID | 159394912 |
| Molecular Formula | C145H157N21O2S7 |
| Molecular Weight | 2450.46 g/mol |
| Exact Mass | 2448.09 |
| IUPAC Name | N'-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;2-[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylpropan-1-amine;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;2-(3-pyridin-4-yl-1H-indol-5-yl)-1-thiophen-2-ylethanimine |
| SMILES | CN(C)CCc1c[nH]c2ccc(C/N=C(\N)c3cccs3)cc12.CN1CC=C(c2c[nH]c3ccc(CC(=S)CC(=O)c4ccccc4)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(-c3ccncc3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1)SCC.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(CC)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(CCCN(C)C)c2c1)c1cccs1 |
| InChI | InChI=1S/C26H25N3OS.C24H24N2OS.C21H25N3S.C19H15N3S.C19H23N3S.C18H22N4S.C18H23N3S/c27-23(25-7-4-14-31-25)16-18-8-9-24-21(15-18)22(17-28-24)19-10-12-29(13-11-19)26(30)20-5-2-1-3-6-20;1-26-11-9-18(10-12-26)22-16-25-23-8-7-17(14-21(22)23)13-20(28)15-24(27)19-5-3-2-4-6-19;1-2-24-9-7-16(8-10-24)18-14-23-20-6-5-15(12-17(18)20)13-19(22)21-4-3-11-25-21;20-17(19-2-1-9-23-19)11-13-3-4-18-15(10-13)16(12-22-18)14-5-7-21-8-6-14;1-22(2)9-3-5-15-13-21-18-8-7-14(11-16(15)18)12-17(20)19-6-4-10-23-19;1-22(2)8-7-14-12-20-16-6-5-13(10-15(14)16)11-21-18(19)17-4-3-9-23-17;1-3-22-18(19)11-13-4-5-17-15(10-13)16(12-20-17)14-6-8-21(2)9-7-14/h1-9,14-15,17,19,27-28H,10-13,16H2;2-9,14,16,25H,10-13,15H2,1H3;3-6,11-12,14,16,22-23H,2,7-10,13H2,1H3;1-10,12,20,22H,11H2;4,6-8,10-11,13,20-21H,3,5,9,12H2,1-2H3;3-6,9-10,12,20H,7-8,11H2,1-2H3,(H2,19,21);4-6,10,12,19-20H,3,7-9,11H2,1-2H3/b27-23-;;22-19-;2*20-17-;;19-18- |
| InChIKey | LMOWDLPDCYUAPA-WKFQYRCWSA-N |
| XLogP | 32.61 |
| TPSA | 334.63 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2450.46 |
| LogP ≤ 5 | 32.61 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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