C163H149N31O13 — CID 159894539
N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-1-ylmethyl)benzamide;N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-2-ylmethyl)benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-2-yl]methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-1-yl)methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-1-yl]methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-2-yl]methyl]benzamide (PubChem CID 159894539) has the molecular formula C163H149N31O13 and a molecular weight of 2750.19 g/mol. Its IUPAC name is N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-1-ylmethyl)benzamide;N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-2-ylmethyl)benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-2-yl]methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-1-yl)methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-1-yl]methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-2-yl]methyl]benzamide.
| Compound Name | N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-1-ylmethyl)benzamide;N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-2-ylmethyl)benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-2-yl]methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-1-yl)methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-1-yl]methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-2-yl]methyl]benzamide |
|---|---|
| PubChem CID | 159894539 |
| Molecular Formula | C163H149N31O13 |
| Molecular Weight | 2750.19 g/mol |
| Exact Mass | 2748.20 |
| IUPAC Name | N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-1-ylmethyl)benzamide;N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-2-ylmethyl)benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-2-yl]methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-1-yl)methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-1-yl]methyl]benzamide;N-(2-aminophenyl)-4-[[3-(methoxymethylamino)indazol-2-yl]methyl]benzamide |
| SMILES | CN(C)c1c2ccccc2nn1Cc1ccc(C(=O)Nc2ccccc2N)cc1.COCNc1c2ccccc2nn1Cc1ccc(C(=O)Nc2ccccc2N)cc1.COCNc1nn(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc12.COc1c2ccccc2nn1Cc1ccc(C(=O)Nc2ccccc2N)cc1.COc1nn(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc12.Nc1ccc(-c2ccco2)cc1NC(=O)c1ccc(Cn2cc3ccccc3n2)cc1.Nc1ccc(-c2ccco2)cc1NC(=O)c1ccc(Cn2ncc3ccccc32)cc1 |
| InChI | InChI=1S/2C25H20N4O2.2C23H23N5O2.C23H23N5O.2C22H20N4O2/c26-21-12-11-19(24-6-3-13-31-24)14-22(21)28-25(30)18-9-7-17(8-10-18)16-29-23-5-2-1-4-20(23)15-27-29;26-21-12-11-19(24-6-3-13-31-24)14-23(21)27-25(30)18-9-7-17(8-10-18)15-29-16-20-4-1-2-5-22(20)28-29;1-30-15-25-22-18-6-2-5-9-21(18)28(27-22)14-16-10-12-17(13-11-16)23(29)26-20-8-4-3-7-19(20)24;1-30-15-25-22-18-6-2-4-8-20(18)27-28(22)14-16-10-12-17(13-11-16)23(29)26-21-9-5-3-7-19(21)24;1-27(2)23-18-7-3-5-9-20(18)26-28(23)15-16-11-13-17(14-12-16)22(29)25-21-10-6-4-8-19(21)24;1-28-22-17-6-2-5-9-20(17)26(25-22)14-15-10-12-16(13-11-15)21(27)24-19-8-4-3-7-18(19)23;1-28-22-17-6-2-4-8-19(17)25-26(22)14-15-10-12-16(13-11-15)21(27)24-20-9-5-3-7-18(20)23/h1-15H,16,26H2,(H,28,30);1-14,16H,15,26H2,(H,27,30);2-13H,14-15,24H2,1H3,(H,25,27)(H,26,29);2-13,25H,14-15,24H2,1H3,(H,26,29);3-14H,15,24H2,1-2H3,(H,25,29);2*2-13H,14,23H2,1H3,(H,24,27) |
| InChIKey | NVEFOZFGRMXIII-UHFFFAOYSA-N |
| XLogP | 30.07 |
| TPSA | 601.08 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2750.19 |
| LogP ≤ 5 | 30.07 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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