2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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

C89H86Cl6F3N9O8 — CID 159693751

About 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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 159693751) has the molecular formula C89H86Cl6F3N9O8 and a molecular weight of 1679.43 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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: 159693751
• Molecular Formula: C89H86Cl6F3N9O8
• Molecular Weight: 1679.43 g/mol
• Exact Mass: 1675.47
• IUPAC Name: 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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(Cl)cc23)C1c1ccc(C(C)C)cc1.N#Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H27ClN2O2.C23H25ClN2O2.C21H17Cl2F3N2O2.C21H17Cl2N3O2/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;22-8-10-28-21(27)26-9-7-16-17-11-15(23)5-6-18(17)25-19(16)20(26)14-3-1-13(12-24)2-4-14/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;1-6,11,20,25H,7-10H2
• InChIKey: MWSUXNUZKQVRGK-UHFFFAOYSA-N
• XLogP: 23.67
• TPSA: 205.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1679.43
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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 159693751) is 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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(Cl)cc23)C1c1ccc(C(C)C)cc1.N#Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)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-(4-cyanophenyl)-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-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 MWSUXNUZKQVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2.C23H25ClN2O2.C21H17Cl2F3N2O2.C21H17Cl2N3O2/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;22-8-10-28-21(27)26-9-7-16-17-11-15(23)5-6-18(17)25-19(16)20(26)14-3-1-13(12-24)2-4-14/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;1-6,11,20,25H,7-10H2.

What are the key properties of 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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-(4-cyanophenyl)-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-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 1679.43 g/mol, XLogP of 23.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl 6-chloro-1-(4-cyanophenyl)-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-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 159693751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).