1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
C113H114Br5F17N10 — CID 159989460
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C
InChIInChI=1S/C23H23BrF4N2.C23H24BrF3N2.C23H25BrF2N2.C22H20BrF5N2.C22H22BrF3N2/c1-4-23(27,28)12-30-21(19-16(25)9-13(24)10-17(19)26)20-15(11-22(30,2)3)14-7-5-6-8-18(14)29-20;1-4-23(26,27)13-29-21(16-10-9-14(24)11-18(16)25)20-17(12-22(29,2)3)15-7-5-6-8-19(15)28-20;1-4-23(25,26)14-28-21(15-9-11-16(24)12-10-15)20-18(13-22(28,2)3)17-7-5-6-8-19(17)27-20;1-3-22(27,28)10-30-11(2)7-13-18-14(24)5-4-6-17(18)29-20(13)21(30)19-15(25)8-12(23)9-16(19)26;1-3-22(25,26)12-28-13(2)11-17-16-5-4-6-18(24)19(16)27-20(17)21(28)14-7-9-15(23)10-8-14/h5-10,21,29H,4,11-12H2,1-3H3;5-11,21,28H,4,12-13H2,1-3H3;5-12,21,27H,4,13-14H2,1-3H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-10,13,21,27H,3,11-12H2,1-2H3
InChIKeyOGTNPUGROBPQEF-UHFFFAOYSA-N
MW2334.71 g/mol
LogP33.70
Rot. Bonds20
About 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 159989460) has the molecular formula C113H114Br5F17N10 and a molecular weight of 2334.71 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
Molecular Properties
| Compound Name | 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
|---|---|
| PubChem CID | 159989460 |
| Molecular Formula | C113H114Br5F17N10 |
| Molecular Weight | 2334.71 g/mol |
| Exact Mass | 2328.49 |
| IUPAC Name | 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
| SMILES | CCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C |
| InChI | InChI=1S/C23H23BrF4N2.C23H24BrF3N2.C23H25BrF2N2.C22H20BrF5N2.C22H22BrF3N2/c1-4-23(27,28)12-30-21(19-16(25)9-13(24)10-17(19)26)20-15(11-22(30,2)3)14-7-5-6-8-18(14)29-20;1-4-23(26,27)13-29-21(16-10-9-14(24)11-18(16)25)20-17(12-22(29,2)3)15-7-5-6-8-19(15)28-20;1-4-23(25,26)14-28-21(15-9-11-16(24)12-10-15)20-18(13-22(28,2)3)17-7-5-6-8-19(17)27-20;1-3-22(27,28)10-30-11(2)7-13-18-14(24)5-4-6-17(18)29-20(13)21(30)19-15(25)8-12(23)9-16(19)26;1-3-22(25,26)12-28-13(2)11-17-16-5-4-6-18(24)19(16)27-20(17)21(28)14-7-9-15(23)10-8-14/h5-10,21,29H,4,11-12H2,1-3H3;5-11,21,28H,4,12-13H2,1-3H3;5-12,21,27H,4,13-14H2,1-3H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-10,13,21,27H,3,11-12H2,1-2H3 |
| InChIKey | OGTNPUGROBPQEF-UHFFFAOYSA-N |
| XLogP | 33.70 |
| TPSA | 95.15 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2334.71 |
| LogP ≤ 5 | 33.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 159989460) is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CC1(C)C.CCC(F)(F)CN1C(c2ccc(Br)cc2F)c2[nH]c3ccccc3c2CC1(C)C.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is OGTNPUGROBPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF4N2.C23H24BrF3N2.C23H25BrF2N2.C22H20BrF5N2.C22H22BrF3N2/c1-4-23(27,28)12-30-21(19-16(25)9-13(24)10-17(19)26)20-15(11-22(30,2)3)14-7-5-6-8-18(14)29-20;1-4-23(26,27)13-29-21(16-10-9-14(24)11-18(16)25)20-17(12-22(29,2)3)15-7-5-6-8-19(15)28-20;1-4-23(25,26)14-28-21(15-9-11-16(24)12-10-15)20-18(13-22(28,2)3)17-7-5-6-8-19(17)27-20;1-3-22(27,28)10-30-11(2)7-13-18-14(24)5-4-6-17(18)29-20(13)21(30)19-15(25)8-12(23)9-16(19)26;1-3-22(25,26)12-28-13(2)11-17-16-5-4-6-18(24)19(16)27-20(17)21(28)14-7-9-15(23)10-8-14/h5-10,21,29H,4,11-12H2,1-3H3;5-11,21,28H,4,12-13H2,1-3H3;5-12,21,27H,4,13-14H2,1-3H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-10,13,21,27H,3,11-12H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2334.71 g/mol, XLogP of 33.70, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 159989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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