6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C98H83BrCl6F8N10O9 — CID 159578158

About 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159578158) has the molecular formula C98H83BrCl6F8N10O9 and a molecular weight of 1989.41 g/mol. Its IUPAC name is 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159578158
• Molecular Formula: C98H83BrCl6F8N10O9
• Molecular Weight: 1989.41 g/mol
• Exact Mass: 1984.35
• IUPAC Name: 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)cc(F)c1.ON1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClF3N2O2.C20H16Cl2F2N2O2.C20H17ClF2N2O2.C19H16ClFN2O2.C17H14BrClN2O/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;21-4-6-28-20(27)26-5-3-15-16-9-12(22)1-2-17(16)25-18(15)19(26)11-7-13(23)10-14(24)8-11;1-2-27-20(26)25-8-7-13-14-9-11(21)3-6-17(14)24-18(13)19(25)15-10-12(22)4-5-16(15)23;1-25-19(24)23-8-7-14-15-10-12(20)5-6-16(15)22-17(14)18(23)11-3-2-4-13(21)9-11;18-11-3-6-15-14(9-11)13-7-8-21(22)17(16(13)20-15)10-1-4-12(19)5-2-10/h3-7,10-12,20,27H,8-9H2,1-2H3;1-2,7-10,19,25H,3-6H2;3-6,9-10,19,24H,2,7-8H2,1H3;2-6,9-10,18,22H,7-8H2,1H3;1-6,9,17,20,22H,7-8H2
• InChIKey: MIQZUPQPFMEEPI-UHFFFAOYSA-N
• XLogP: 26.55
• TPSA: 220.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.41
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159578158) is 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)cc(F)c1.ON1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MIQZUPQPFMEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2.C20H16Cl2F2N2O2.C20H17ClF2N2O2.C19H16ClFN2O2.C17H14BrClN2O/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;21-4-6-28-20(27)26-5-3-15-16-9-12(22)1-2-17(16)25-18(15)19(26)11-7-13(23)10-14(24)8-11;1-2-27-20(26)25-8-7-13-14-9-11(21)3-6-17(14)24-18(13)19(25)15-10-12(22)4-5-16(15)23;1-25-19(24)23-8-7-14-15-10-12(20)5-6-16(15)22-17(14)18(23)11-3-2-4-13(21)9-11;18-11-3-6-15-14(9-11)13-7-8-21(22)17(16(13)20-15)10-1-4-12(19)5-2-10/h3-7,10-12,20,27H,8-9H2,1-2H3;1-2,7-10,19,25H,3-6H2;3-6,9-10,19,24H,2,7-8H2,1H3;2-6,9-10,18,22H,7-8H2,1H3;1-6,9,17,20,22H,7-8H2.

What are the key properties of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1989.41 g/mol, XLogP of 26.55, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159578158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).