1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
C88H83Br4F17N8 — CID 159221442
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1F
InChIInChI=1S/2C22H20BrF5N2.C22H21BrF4N2.C22H22BrF3N2/c1-3-22(27,28)10-30-11(2)6-15-14-5-4-13(24)9-18(14)29-20(15)21(30)19-16(25)7-12(23)8-17(19)26;1-3-22(27,28)10-30-11(2)7-14-13-5-4-6-15(24)19(13)29-20(14)21(30)18-16(25)8-12(23)9-17(18)26;1-3-22(26,27)11-29-12(2)8-17-15-7-5-14(24)10-19(15)28-20(17)21(29)16-6-4-13(23)9-18(16)25;1-3-22(25,26)12-28-13(2)10-18-17-9-8-16(24)11-19(17)27-20(18)21(28)14-4-6-15(23)7-5-14/h4-5,7-9,11,21,29H,3,6,10H2,1-2H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3
InChIKeyKRSXYFSBFQUTPM-UHFFFAOYSA-N
MW1895.27 g/mol
LogP26.50
Rot. Bonds16
About 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 159221442) has the molecular formula C88H83Br4F17N8 and a molecular weight of 1895.27 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-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)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
|---|---|
| PubChem CID | 159221442 |
| Molecular Formula | C88H83Br4F17N8 |
| Molecular Weight | 1895.27 g/mol |
| Exact Mass | 1890.32 |
| IUPAC Name | 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
| SMILES | CCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1F |
| InChI | InChI=1S/2C22H20BrF5N2.C22H21BrF4N2.C22H22BrF3N2/c1-3-22(27,28)10-30-11(2)6-15-14-5-4-13(24)9-18(14)29-20(15)21(30)19-16(25)7-12(23)8-17(19)26;1-3-22(27,28)10-30-11(2)7-14-13-5-4-6-15(24)19(13)29-20(14)21(30)18-16(25)8-12(23)9-17(18)26;1-3-22(26,27)11-29-12(2)8-17-15-7-5-14(24)10-19(15)28-20(17)21(29)16-6-4-13(23)9-18(16)25;1-3-22(25,26)12-28-13(2)10-18-17-9-8-16(24)11-19(17)27-20(18)21(28)14-4-6-15(23)7-5-14/h4-5,7-9,11,21,29H,3,6,10H2,1-2H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3 |
| InChIKey | KRSXYFSBFQUTPM-UHFFFAOYSA-N |
| XLogP | 26.50 |
| TPSA | 76.12 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1895.27 |
| LogP ≤ 5 | 26.50 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-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)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 159221442) is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-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)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-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)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC(F)(F)CN1C(C)Cc2c([nH]c3c(F)cccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KRSXYFSBFQUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20BrF5N2.C22H21BrF4N2.C22H22BrF3N2/c1-3-22(27,28)10-30-11(2)6-15-14-5-4-13(24)9-18(14)29-20(15)21(30)19-16(25)7-12(23)8-17(19)26;1-3-22(27,28)10-30-11(2)7-14-13-5-4-6-15(24)19(13)29-20(14)21(30)18-16(25)8-12(23)9-17(18)26;1-3-22(26,27)11-29-12(2)8-17-15-7-5-14(24)10-19(15)28-20(17)21(29)16-6-4-13(23)9-18(16)25;1-3-22(25,26)12-28-13(2)10-18-17-9-8-16(24)11-19(17)27-20(18)21(28)14-4-6-15(23)7-5-14/h4-5,7-9,11,21,29H,3,6,10H2,1-2H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 1895.27 g/mol, XLogP of 26.50, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 159221442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159221442 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.