C113H136FN23O2 — CID 164976510
2-[3-[4-[(3-azidophenyl)methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine;3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 164976510) has the molecular formula C113H136FN23O2 and a molecular weight of 1867.49 g/mol. Its IUPAC name is 2-[3-[4-[(3-azidophenyl)methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine;3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
| Compound Name | 2-[3-[4-[(3-azidophenyl)methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine;3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
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| PubChem CID | 164976510 |
| Molecular Formula | C113H136FN23O2 |
| Molecular Weight | 1867.49 g/mol |
| Exact Mass | 1866.12 |
| IUPAC Name | 2-[3-[4-[(3-azidophenyl)methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine;3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
| SMILES | CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1.N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccc(N=[N+]=[N-])c5)CC4)c3)cc2c1.c1cc(-c2cc3ccccc3[nH]2)cc(N2CCC(NCCN3CCN(CC4CC4)CC3)CC2)c1 |
| InChI | InChI=1S/C30H38N6O.C29H39N5.C27H34FN5O.C27H25N7/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29;1-2-7-28-25(4-1)21-29(31-28)24-5-3-6-27(20-24)34-13-10-26(11-14-34)30-12-15-32-16-18-33(19-17-32)22-23-8-9-23;1-31-13-15-33(16-14-31)27(34)7-10-29-23-8-11-32(12-9-23)24-4-2-3-20(18-24)26-19-21-17-22(28)5-6-25(21)30-26;28-17-19-7-8-26-22(13-19)16-27(31-26)21-4-2-6-25(15-21)34-11-9-23(10-12-34)30-18-20-3-1-5-24(14-20)32-33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3;1-7,20-21,23,26,30-31H,8-19,22H2;2-6,17-19,23,29-30H,7-16H2,1H3;1-8,13-16,23,30-31H,9-12,18H2 |
| InChIKey | DWADJKFJWKMRQP-UHFFFAOYSA-N |
| XLogP | 18.73 |
| TPSA | 274.16 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1867.49 |
| LogP ≤ 5 | 18.73 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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