C173H231F10N5O15 — CID 161158000
[4,4-difluoro-7-[1-(4-methylpentyl)-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 161158000) has the molecular formula C173H231F10N5O15 and a molecular weight of 2810.75 g/mol. Its IUPAC name is [4,4-difluoro-7-[1-(4-methylpentyl)-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate.
| Compound Name | [4,4-difluoro-7-[1-(4-methylpentyl)-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate |
|---|---|
| PubChem CID | 161158000 |
| Molecular Formula | C173H231F10N5O15 |
| Molecular Weight | 2810.75 g/mol |
| Exact Mass | 2808.73 |
| IUPAC Name | [4,4-difluoro-7-[1-(4-methylpentyl)-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxyheptyl] prop-2-enoate;[4,4-difluoro-7-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxyheptyl] 2-methylprop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate;[7-[2-(2-ethyl-4-pentylphenyl)-1-pentylindol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate |
| SMILES | C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C(C)C)c2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CCCCC)c2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(CC(C)C)c2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(CCCC(C)C)c2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C)c2c1 |
| InChI | InChI=1S/C37H51F2NO3.C36H49F2NO3.2C34H45F2NO3.C32H41F2NO3/c1-6-9-11-15-29-16-19-33(30(8-3)25-29)35-26-31-17-18-32(27-34(31)40(35)22-12-10-7-2)42-23-13-20-37(38,39)21-14-24-43-36(41)28(4)5;1-6-8-9-14-29-15-18-32(28(5)24-29)34-25-30-16-17-31(26-33(30)39(34)21-10-13-27(3)4)41-22-11-19-36(37,38)20-12-23-42-35(40)7-2;1-7-8-9-12-27-13-16-30(26(6)21-27)32-22-28-14-15-29(23-31(28)37(32)25(4)5)39-19-10-17-34(35,36)18-11-20-40-33(38)24(2)3;1-6-8-9-12-27-13-16-30(26(5)21-27)32-22-28-14-15-29(23-31(28)37(32)24-25(3)4)39-19-10-17-34(35,36)18-11-20-40-33(38)7-2;1-5-8-9-12-24-13-16-28(25(6-2)21-24)30-22-26-14-15-27(23-29(26)35(30)4)37-19-10-17-32(33,34)18-11-20-38-31(36)7-3/h16-19,25-27H,4,6-15,20-24H2,1-3,5H3;7,15-18,24-27H,2,6,8-14,19-23H2,1,3-5H3;13-16,21-23,25H,2,7-12,17-20H2,1,3-6H3;7,13-16,21-23,25H,2,6,8-12,17-20,24H2,1,3-5H3;7,13-16,21-23H,3,5-6,8-12,17-20H2,1-2,4H3 |
| InChIKey | UPNXALDGCYSZHN-UHFFFAOYSA-N |
| XLogP | 47.95 |
| TPSA | 202.30 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 203 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2810.75 |
| LogP ≤ 5 | 47.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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