2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C88H87BrCl5F3N8O8 — CID 161241853

About 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161241853) has the molecular formula C88H87BrCl5F3N8O8 and a molecular weight of 1698.87 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161241853
• Molecular Formula: C88H87BrCl5F3N8O8
• Molecular Weight: 1698.87 g/mol
• Exact Mass: 1694.42
• IUPAC Name: 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H27ClN2O2.C23H25ClN2O2.C21H17Cl2F3N2O2.C20H18BrClN2O2/c1-4-13-29-24(28)27-12-11-19-20-14-18(25)9-10-21(20)26-22(19)23(27)17-7-5-16(6-8-17)15(2)3;1-4-28-23(27)26-12-11-18-19-13-17(24)9-10-20(19)25-21(18)22(26)16-7-5-15(6-8-16)14(2)3;22-7-9-30-20(29)28-8-6-15-16-11-14(23)4-5-17(16)27-18(15)19(28)12-2-1-3-13(10-12)21(24,25)26;1-2-26-20(25)24-9-8-15-16-11-13(21)6-7-17(16)23-18(15)19(24)12-4-3-5-14(22)10-12/h5-10,14-15,23,26H,4,11-13H2,1-3H3;5-10,13-14,22,25H,4,11-12H2,1-3H3;1-5,10-11,19,27H,6-9H2;3-7,10-11,19,23H,2,8-9H2,1H3
• InChIKey: VACQGZAODCEINO-UHFFFAOYSA-N
• XLogP: 24.34
• TPSA: 181.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1698.87
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161241853) is 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is VACQGZAODCEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2.C23H25ClN2O2.C21H17Cl2F3N2O2.C20H18BrClN2O2/c1-4-13-29-24(28)27-12-11-19-20-14-18(25)9-10-21(20)26-22(19)23(27)17-7-5-16(6-8-17)15(2)3;1-4-28-23(27)26-12-11-18-19-13-17(24)9-10-20(19)25-21(18)22(26)16-7-5-15(6-8-16)14(2)3;22-7-9-30-20(29)28-8-6-15-16-11-14(23)4-5-17(16)27-18(15)19(28)12-2-1-3-13(10-12)21(24,25)26;1-2-26-20(25)24-9-8-15-16-11-13(21)6-7-17(16)23-18(15)19(24)12-4-3-5-14(22)10-12/h5-10,14-15,23,26H,4,11-13H2,1-3H3;5-10,13-14,22,25H,4,11-12H2,1-3H3;1-5,10-11,19,27H,6-9H2;3-7,10-11,19,23H,2,8-9H2,1H3.

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

2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1698.87 g/mol, XLogP of 24.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161241853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).