C112H127F7N20O6 — CID 158292471
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide (PubChem CID 158292471) has the molecular formula C112H127F7N20O6 and a molecular weight of 1982.37 g/mol. Its IUPAC name is N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide.
| Compound Name | N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide |
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| PubChem CID | 158292471 |
| Molecular Formula | C112H127F7N20O6 |
| Molecular Weight | 1982.37 g/mol |
| Exact Mass | 1981.01 |
| IUPAC Name | N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide |
| SMILES | COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.NCCC[C@H](N)CNC(=O)c1[nH]c2c(F)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1CCC1CC1.NC[C@@H]1CN[C@H](CNC(=O)c2[nH]c3c(F)cccc3c2-c2ccc(F)cc2)C1 |
| InChI | InChI=1S/C25H31FN4O.C25H27FN4O.C21H22F2N4O.C21H25FN4O2.C20H22F2N4O/c2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;22-14-6-4-13(5-7-14)18-16-2-1-3-17(23)19(16)27-20(18)21(28)26-11-15-8-12(9-24)10-25-15;1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;21-13-8-6-12(7-9-13)17-15-4-1-5-16(22)18(15)26-19(17)20(27)25-11-14(24)3-2-10-23/h6-10,12,14,16,20,30H,1-5,11,13,15,27-28H2,(H,29,31);6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);1-7,12,15,25,27H,8-11,24H2,(H,26,28);2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);1,4-9,14,26H,2-3,10-11,23-24H2,(H,25,27)/t2*20-;12-,15+;15-;14-/m00100/s1 |
| InChIKey | GLNIOARRXPUVHB-MUKQQOGRSA-N |
| XLogP | 16.11 |
| TPSA | 479.89 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1982.37 |
| LogP ≤ 5 | 16.11 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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