C116H114N16O12 — CID 157077270
2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide (PubChem CID 157077270) has the molecular formula C116H114N16O12 and a molecular weight of 1924.29 g/mol. Its IUPAC name is 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide.
| Compound Name | 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide |
|---|---|
| PubChem CID | 157077270 |
| Molecular Formula | C116H114N16O12 |
| Molecular Weight | 1924.29 g/mol |
| Exact Mass | 1922.88 |
| IUPAC Name | 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide |
| SMILES | CCn1c(-c2ccc(C(=O)N3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21 |
| InChI | InChI=1S/C26H30N4O3.C25H21N3O2.2C22H21N3O2.C21H21N3O3/c1-3-30-24-17-21(32-2)9-10-22(24)23(18-27)25(30)19-5-7-20(8-6-19)26(31)28-11-4-12-29-13-15-33-16-14-29;1-3-28-23-15-20(30-2)13-14-21(23)22(16-26)24(28)17-9-11-18(12-10-17)25(29)27-19-7-5-4-6-8-19;1-3-25-20-13-17(27-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)22(26)24-11-4-12-24;1-3-25-20-12-17(27-2)10-11-18(20)19(13-23)21(25)14-4-6-15(7-5-14)22(26)24-16-8-9-16;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)21(26)23-10-11-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,28,31);4-15H,3H2,1-2H3,(H,27,29);5-10,13H,3-4,11-12H2,1-2H3;4-7,10-12,16H,3,8-9H2,1-2H3,(H,24,26);4-9,12,25H,3,10-11H2,1-2H3,(H,23,26) |
| InChIKey | ADCQMAORXQNTDC-UHFFFAOYSA-N |
| XLogP | 20.21 |
| TPSA | 359.16 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1924.29 |
| LogP ≤ 5 | 20.21 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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