2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C103H94Br2Cl6F3N11O14 — CID 161367840

About 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161367840) has the molecular formula C103H94Br2Cl6F3N11O14 and a molecular weight of 2139.47 g/mol. Its IUPAC name is 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161367840
• Molecular Formula: C103H94Br2Cl6F3N11O14
• Molecular Weight: 2139.47 g/mol
• Exact Mass: 2133.34
• IUPAC Name: 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc([N+](=O)[O-])cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1
• InChI: InChI=1S/C22H23ClN2O3.C21H20Cl2N2O3.C20H17BrCl2N2O2.C20H18BrN3O4.C20H16ClF3N2O2/c1-13(2)28-22(26)25-11-10-17-18-12-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-3)8-5-14;1-27-15-5-2-13(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;21-13-3-1-12(2-4-13)19-18-15(7-9-25(19)20(26)27-10-8-22)16-11-14(23)5-6-17(16)24-18;1-2-28-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(7-4-12)24(26)27;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/h4-9,12-13,21,24H,10-11H2,1-3H3;2-7,12,20,24H,8-11H2,1H3;1-6,11,19,24H,7-10H2;3-8,11,19,22H,2,9-10H2,1H3;2-7,10,18,25H,8-9H2,1H3
• InChIKey: QSYJCQCZSWQAQT-UHFFFAOYSA-N
• XLogP: 26.88
• TPSA: 288.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.47
LogP ≤ 5	26.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161367840) is 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc([N+](=O)[O-])cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1.

What is the InChIKey of 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is QSYJCQCZSWQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3.C21H20Cl2N2O3.C20H17BrCl2N2O2.C20H18BrN3O4.C20H16ClF3N2O2/c1-13(2)28-22(26)25-11-10-17-18-12-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-3)8-5-14;1-27-15-5-2-13(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;21-13-3-1-12(2-4-13)19-18-15(7-9-25(19)20(26)27-10-8-22)16-11-14(23)5-6-17(16)24-18;1-2-28-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(7-4-12)24(26)27;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/h4-9,12-13,21,24H,10-11H2,1-3H3;2-7,12,20,24H,8-11H2,1H3;1-6,11,19,24H,7-10H2;3-8,11,19,22H,2,9-10H2,1H3;2-7,10,18,25H,8-9H2,1H3.

What are the key properties of 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2139.47 g/mol, XLogP of 26.88, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl 1-(4-bromophenyl)-6-chloro-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-(4-nitrophenyl)-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;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).