(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C99H91Br2Cl3F4N8O12 — CID 158410376

About (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158410376) has the molecular formula C99H91Br2Cl3F4N8O12 and a molecular weight of 1927.02 g/mol. Its IUPAC name is (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158410376
• Molecular Formula: C99H91Br2Cl3F4N8O12
• Molecular Weight: 1927.02 g/mol
• Exact Mass: 1922.41
• IUPAC Name: (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H17BrClF3N2O2.C25H20BrFN2O2.C25H29ClN2O5.C24H25ClN2O3/c26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(30)31-19-9-7-18(27)8-10-19;1-3-32-25(29)28-11-10-20-21-16-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)33-15-14-31-13-12-30-2;1-3-13-29-18-8-5-16(6-9-18)23-22-19(11-12-27(23)24(28)30-14-4-2)20-15-17(25)7-10-21(20)26-22/h1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;4-9,16,24,27H,3,10-15H2,1-2H3;3,5-10,15,23,26H,1,4,11-14H2,2H3
• InChIKey: GZFSOCAIFAYKKM-UHFFFAOYSA-N
• XLogP: 25.12
• TPSA: 218.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.02
LogP ≤ 5	25.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158410376) is (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GZFSOCAIFAYKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClF3N2O2.C25H20BrFN2O2.C25H29ClN2O5.C24H25ClN2O3/c26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(30)31-19-9-7-18(27)8-10-19;1-3-32-25(29)28-11-10-20-21-16-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)33-15-14-31-13-12-30-2;1-3-13-29-18-8-5-16(6-9-18)23-22-19(11-12-27(23)24(28)30-14-4-2)20-15-17(25)7-10-21(20)26-22/h1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;4-9,16,24,27H,3,10-15H2,1-2H3;3,5-10,15,23,26H,1,4,11-14H2,2H3.

What are the key properties of (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1927.02 g/mol, XLogP of 25.12, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158410376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).