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

C100H87Br3Cl3F7N10O11 — CID 159896576

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

2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159896576) has the molecular formula C100H87Br3Cl3F7N10O11 and a molecular weight of 2083.91 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159896576
• Molecular Formula: C100H87Br3Cl3F7N10O11
• Molecular Weight: 2083.91 g/mol
• Exact Mass: 2078.31
• IUPAC Name: 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cc(F)cc(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)cc1F.COC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1
• InChI: InChI=1S/C21H20Cl2N2O3.2C20H17BrF2N2O2.C20H16ClF3N2O2.C19H17BrN2O2/c1-27-15-5-2-13(3-6-15)20-19-16(8-10-25(20)21(26)28-11-9-22)17-12-14(23)4-7-18(17)24-19;1-2-27-20(26)25-8-7-13-15-9-11(21)3-6-17(15)24-18(13)19(25)14-5-4-12(22)10-16(14)23;1-2-27-20(26)25-6-5-15-16-9-12(21)3-4-17(16)24-18(15)19(25)11-7-13(22)10-14(23)8-11;1-28-19(27)26-9-8-14-15-10-13(21)6-7-16(15)25-17(14)18(26)11-2-4-12(5-3-11)20(22,23)24;1-24-19(23)22-10-9-14-15-11-13(20)7-8-16(15)21-17(14)18(22)12-5-3-2-4-6-12/h2-7,12,20,24H,8-11H2,1H3;3-6,9-10,19,24H,2,7-8H2,1H3;3-4,7-10,19,24H,2,5-6H2,1H3;2-7,10,18,25H,8-9H2,1H3;2-8,11,18,21H,9-10H2,1H3
• InChIKey: NVKLSQBDMDDRFD-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 235.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.91
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159896576) is 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cc(F)cc(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)cc1F.COC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.

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

The InChIKey is NVKLSQBDMDDRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3.2C20H17BrF2N2O2.C20H16ClF3N2O2.C19H17BrN2O2/c1-27-15-5-2-13(3-6-15)20-19-16(8-10-25(20)21(26)28-11-9-22)17-12-14(23)4-7-18(17)24-19;1-2-27-20(26)25-8-7-13-15-9-11(21)3-6-17(15)24-18(13)19(25)14-5-4-12(22)10-16(14)23;1-2-27-20(26)25-6-5-15-16-9-12(21)3-4-17(16)24-18(15)19(25)11-7-13(22)10-14(23)8-11;1-28-19(27)26-9-8-14-15-10-13(21)6-7-16(15)25-17(14)18(26)11-2-4-12(5-3-11)20(22,23)24;1-24-19(23)22-10-9-14-15-11-13(20)7-8-16(15)21-17(14)18(22)12-5-3-2-4-6-12/h2-7,12,20,24H,8-11H2,1H3;3-6,9-10,19,24H,2,7-8H2,1H3;3-4,7-10,19,24H,2,5-6H2,1H3;2-7,10,18,25H,8-9H2,1H3;2-8,11,18,21H,9-10H2,1H3.

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

2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2083.91 g/mol, XLogP of 25.98, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159896576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).