C176H183F4N13O15 — CID 172924145
1-[1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one;1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;ethyl 1-benzyl-3-(3-phenylpropanoyl)-2-propan-2-ylindole-6-carboxylate;ethyl 1-benzyl-2-propan-2-yl-3-(3-pyridin-3-ylpropanoyl)indole-6-carboxylate;1-[2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 172924145) has the molecular formula C176H183F4N13O15 and a molecular weight of 2796.47 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one;1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;ethyl 1-benzyl-3-(3-phenylpropanoyl)-2-propan-2-ylindole-6-carboxylate;ethyl 1-benzyl-2-propan-2-yl-3-(3-pyridin-3-ylpropanoyl)indole-6-carboxylate;1-[2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one.
| Compound Name | 1-[1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one;1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;ethyl 1-benzyl-3-(3-phenylpropanoyl)-2-propan-2-ylindole-6-carboxylate;ethyl 1-benzyl-2-propan-2-yl-3-(3-pyridin-3-ylpropanoyl)indole-6-carboxylate;1-[2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one |
|---|---|
| PubChem CID | 172924145 |
| Molecular Formula | C176H183F4N13O15 |
| Molecular Weight | 2796.47 g/mol |
| Exact Mass | 2794.39 |
| IUPAC Name | 1-[1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one;1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;ethyl 1-benzyl-3-(3-phenylpropanoyl)-2-propan-2-ylindole-6-carboxylate;ethyl 1-benzyl-2-propan-2-yl-3-(3-pyridin-3-ylpropanoyl)indole-6-carboxylate;1-[2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one |
| SMILES | CC(C)Oc1ccc2c(C(=O)CCc3cccnc3)c(C(C)C)n(Cc3ccccn3)c2c1.CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCCO3)cc2n1Cc1ccccn1.CC(C)c1c(C(=O)CCc2cccnc2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1.CCOC(=O)c1ccc2c(C(=O)CCc3ccccc3)c(C(C)C)n(Cc3ccccc3)c2c1.CCOC(=O)c1ccc2c(C(=O)CCc3cccnc3)c(C(C)C)n(Cc3ccccc3)c2c1.CO/N=C/c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1 |
| InChI | InChI=1S/C30H30F2N2O3.C30H33N3O2.C30H31NO3.C29H28F2N2O2.C29H30N2O3.C28H31N3O2/c1-19(2)30-29(27(35)13-9-20-8-12-24(31)25(32)16-20)23-11-10-22(37-28-7-5-15-36-28)17-26(23)34(30)18-21-6-3-4-14-33-21;1-21(2)30-29(28(34)15-12-22-8-7-16-31-19-22)26-14-13-25(35-24-10-3-4-11-24)18-27(26)33(30)20-23-9-5-6-17-32-23;1-4-34-30(33)24-16-17-25-26(19-24)31(20-23-13-9-6-10-14-23)29(21(2)3)28(25)27(32)18-15-22-11-7-5-8-12-22;1-19(2)29-28(27(34)14-11-20-10-13-24(30)25(31)15-20)23-12-9-22(17-32-35-3)16-26(23)33(29)18-21-7-5-4-6-8-21;1-4-34-29(33)23-13-14-24-25(17-23)31(19-22-9-6-5-7-10-22)28(20(2)3)27(24)26(32)15-12-21-11-8-16-30-18-21;1-19(2)28-27(26(32)13-10-21-8-7-14-29-17-21)24-12-11-23(33-20(3)4)16-25(24)31(28)18-22-9-5-6-15-30-22/h3-4,6,8,10-12,14,16-17,19,28H,5,7,9,13,15,18H2,1-2H3;5-9,13-14,16-19,21,24H,3-4,10-12,15,20H2,1-2H3;5-14,16-17,19,21H,4,15,18,20H2,1-3H3;4-10,12-13,15-17,19H,11,14,18H2,1-3H3;5-11,13-14,16-18,20H,4,12,15,19H2,1-3H3;5-9,11-12,14-17,19-20H,10,13,18H2,1-4H3/b;;;32-17+;; |
| InChIKey | XRMQYYOFBKVAQJ-YQVNDZNDSA-N |
| XLogP | 39.65 |
| TPSA | 320.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2796.47 |
| LogP ≤ 5 | 39.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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