C120H110ClN17O13 — CID 162043808
2-(4-aminophenyl)-5-chloro-1-ethylindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3,4-dimethoxyphenyl)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-(4-nitrophenyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide (PubChem CID 162043808) has the molecular formula C120H110ClN17O13 and a molecular weight of 2033.76 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-chloro-1-ethylindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3,4-dimethoxyphenyl)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-(4-nitrophenyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide.
| Compound Name | 2-(4-aminophenyl)-5-chloro-1-ethylindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3,4-dimethoxyphenyl)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-(4-nitrophenyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide |
|---|---|
| PubChem CID | 162043808 |
| Molecular Formula | C120H110ClN17O13 |
| Molecular Weight | 2033.76 g/mol |
| Exact Mass | 2031.82 |
| IUPAC Name | 2-(4-aminophenyl)-5-chloro-1-ethylindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3,4-dimethoxyphenyl)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-(4-nitrophenyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide |
| SMILES | CCn1c(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2cc(Cl)ccc21 |
| InChI | InChI=1S/C27H25N3O4.C26H30N4O3.C25H20N4O4.C25H21N3O2.C17H14ClN3/c1-5-30-23-15-20(32-2)11-12-21(23)22(16-28)26(30)17-6-8-18(9-7-17)27(31)29-19-10-13-24(33-3)25(14-19)34-4;1-3-30-24-17-21(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;1-3-28-23-14-20(33-2)12-13-21(23)22(15-26)24(28)16-4-6-17(7-5-16)25(30)27-18-8-10-19(11-9-18)29(31)32;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;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(20)7-4-11/h6-15H,5H2,1-4H3,(H,29,31);5-10,17H,3-4,11-16H2,1-2H3,(H,28,31);4-14H,3H2,1-2H3,(H,27,30);4-15H,3H2,1-2H3,(H,27,29);3-9H,2,20H2,1H3 |
| InChIKey | NKXTVYOGFQXWFZ-UHFFFAOYSA-N |
| XLogP | 24.40 |
| TPSA | 397.01 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2033.76 |
| LogP ≤ 5 | 24.40 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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