C148H149F2N31 — CID 157098300
1-butyl-2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-but-3-ynyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;5-(1,1-difluoroethyl)-1-methyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-methyl-6-[3-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]-1H-indole;3-[5-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indol-1-yl]propanenitrile (PubChem CID 157098300) has the molecular formula C148H149F2N31 and a molecular weight of 2400.03 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-but-3-ynyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;5-(1,1-difluoroethyl)-1-methyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-methyl-6-[3-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]-1H-indole;3-[5-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indol-1-yl]propanenitrile.
| Compound Name | 1-butyl-2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-but-3-ynyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;5-(1,1-difluoroethyl)-1-methyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-methyl-6-[3-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]-1H-indole;3-[5-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indol-1-yl]propanenitrile |
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| PubChem CID | 157098300 |
| Molecular Formula | C148H149F2N31 |
| Molecular Weight | 2400.03 g/mol |
| Exact Mass | 2398.26 |
| IUPAC Name | 1-butyl-2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-but-3-ynyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;5-(1,1-difluoroethyl)-1-methyl-6-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;1-methyl-6-[3-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole;2-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]-1H-indole;3-[5-[3-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indol-1-yl]propanenitrile |
| SMILES | C#CCCn1ccc2ccc(-c3ncccc3N3CCN(c4ccncc4)CC3)cc21.CC1CN(c2cccnc2-c2ccc3ccn(C)c3c2)CCN1c1ccncc1.CCCCn1c(-c2ncccc2N2CCN(c3ccncc3)CC2)cc2ccccc21.Cn1ccc2cc(C(C)(F)F)c(-c3ncccc3N3CCN(c4ccncc4)CC3)cc21.N#CCCn1ccc2cc(-c3ncccc3N3CCN(c4ccncc4)CC3)ccc21.c1cnc(-c2cc3ccccc3[nH]2)c(N2CCN(c3ccncc3)CC2)c1 |
| InChI | InChI=1S/C26H25N5.C26H29N5.C25H25F2N5.C25H24N6.C24H25N5.C22H21N5/c1-2-3-14-30-15-10-21-6-7-22(20-25(21)30)26-24(5-4-11-28-26)31-18-16-29(17-19-31)23-8-12-27-13-9-23;1-2-3-15-31-23-8-5-4-7-21(23)20-25(31)26-24(9-6-12-28-26)30-18-16-29(17-19-30)22-10-13-27-14-11-22;1-25(26,27)21-16-18-7-11-30(2)23(18)17-20(21)24-22(4-3-8-29-24)32-14-12-31(13-15-32)19-5-9-28-10-6-19;26-9-2-13-30-14-8-20-19-21(4-5-23(20)30)25-24(3-1-10-28-25)31-17-15-29(16-18-31)22-6-11-27-12-7-22;1-18-17-28(14-15-29(18)21-7-11-25-12-8-21)22-4-3-10-26-24(22)20-6-5-19-9-13-27(2)23(19)16-20;1-2-5-19-17(4-1)16-20(25-19)22-21(6-3-9-24-22)27-14-12-26(13-15-27)18-7-10-23-11-8-18/h1,4-13,15,20H,3,14,16-19H2;4-14,20H,2-3,15-19H2,1H3;3-11,16-17H,12-15H2,1-2H3;1,3-8,10-12,14,19H,2,13,15-18H2;3-13,16,18H,14-15,17H2,1-2H3;1-11,16,25H,12-15H2 |
| InChIKey | AFLSJZFNSKTHQO-UHFFFAOYSA-N |
| XLogP | 27.39 |
| TPSA | 257.79 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 181 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2400.03 |
| LogP ≤ 5 | 27.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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