1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
C111H112Br5F15N10 — CID 158474683
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC(C)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1F.CCC(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F
InChIInChI=1S/C23H24BrF3N2.C22H21BrF4N2.2C22H22BrF3N2.C22H23BrF2N2/c1-4-23(3,27)12-29-13(2)9-16-15-7-5-6-8-19(15)28-21(16)22(29)20-17(25)10-14(24)11-18(20)26;1-3-22(26,27)11-29-12(2)8-15-14-6-4-5-7-18(14)28-20(15)21(29)19-16(24)9-13(23)10-17(19)25;1-3-14(24)11-28-12(2)8-16-15-6-4-5-7-19(15)27-21(16)22(28)20-17(25)9-13(23)10-18(20)26;1-3-22(25,26)12-28-13(2)10-17-15-6-4-5-7-19(15)27-20(17)21(28)16-9-8-14(23)11-18(16)24;1-3-22(24,25)13-27-14(2)12-18-17-6-4-5-7-19(17)26-20(18)21(27)15-8-10-16(23)11-9-15/h5-8,10-11,13,22,28H,4,9,12H2,1-3H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-7,9-10,12,14,22,27H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3;4-11,14,21,26H,3,12-13H2,1-2H3
InChIKeyHGUCYAFGNMPKRM-UHFFFAOYSA-N
MW2270.68 g/mol
LogP32.33
Rot. Bonds20
About 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 158474683) has the molecular formula C111H112Br5F15N10 and a molecular weight of 2270.68 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
|---|---|
| PubChem CID | 158474683 |
| Molecular Formula | C111H112Br5F15N10 |
| Molecular Weight | 2270.68 g/mol |
| Exact Mass | 2264.47 |
| IUPAC Name | 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
| SMILES | CCC(C)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1F.CCC(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F |
| InChI | InChI=1S/C23H24BrF3N2.C22H21BrF4N2.2C22H22BrF3N2.C22H23BrF2N2/c1-4-23(3,27)12-29-13(2)9-16-15-7-5-6-8-19(15)28-21(16)22(29)20-17(25)10-14(24)11-18(20)26;1-3-22(26,27)11-29-12(2)8-15-14-6-4-5-7-18(14)28-20(15)21(29)19-16(24)9-13(23)10-17(19)25;1-3-14(24)11-28-12(2)8-16-15-6-4-5-7-19(15)27-21(16)22(28)20-17(25)9-13(23)10-18(20)26;1-3-22(25,26)12-28-13(2)10-17-15-6-4-5-7-19(15)27-20(17)21(28)16-9-8-14(23)11-18(16)24;1-3-22(24,25)13-27-14(2)12-18-17-6-4-5-7-19(17)26-20(18)21(27)15-8-10-16(23)11-9-15/h5-8,10-11,13,22,28H,4,9,12H2,1-3H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-7,9-10,12,14,22,27H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3;4-11,14,21,26H,3,12-13H2,1-2H3 |
| InChIKey | HGUCYAFGNMPKRM-UHFFFAOYSA-N |
| XLogP | 32.33 |
| TPSA | 95.15 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2270.68 |
| LogP ≤ 5 | 32.33 |
| 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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 158474683) is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC(C)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Br)cc1F.CCC(F)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HGUCYAFGNMPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N2.C22H21BrF4N2.2C22H22BrF3N2.C22H23BrF2N2/c1-4-23(3,27)12-29-13(2)9-16-15-7-5-6-8-19(15)28-21(16)22(29)20-17(25)10-14(24)11-18(20)26;1-3-22(26,27)11-29-12(2)8-15-14-6-4-5-7-18(14)28-20(15)21(29)19-16(24)9-13(23)10-17(19)25;1-3-14(24)11-28-12(2)8-16-15-6-4-5-7-19(15)27-21(16)22(28)20-17(25)9-13(23)10-18(20)26;1-3-22(25,26)12-28-13(2)10-17-15-6-4-5-7-19(15)27-20(17)21(28)16-9-8-14(23)11-18(16)24;1-3-22(24,25)13-27-14(2)12-18-17-6-4-5-7-19(17)26-20(18)21(27)15-8-10-16(23)11-9-15/h5-8,10-11,13,22,28H,4,9,12H2,1-3H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-7,9-10,12,14,22,27H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3;4-11,14,21,26H,3,12-13H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2270.68 g/mol, XLogP of 32.33, 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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 158474683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158474683 — identifiers, structure, computed properties (public domain)
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