2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C84H79Br2Cl3F4N8O8 — CID 157484666

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

2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157484666) has the molecular formula C84H79Br2Cl3F4N8O8 and a molecular weight of 1670.76 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157484666
• Molecular Formula: C84H79Br2Cl3F4N8O8
• Molecular Weight: 1670.76 g/mol
• Exact Mass: 1666.34
• IUPAC Name: 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1F.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1F
• InChI: InChI=1S/C23H25BrN2O2.C21H21BrN2O2.C20H16Cl2F2N2O2.C20H17ClF2N2O2/c1-4-28-23(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;1-3-26-21(25)24-11-10-16-17-12-15(22)8-9-18(17)23-19(16)20(24)14-6-4-13(2)5-7-14;21-6-8-28-20(27)26-7-5-13-15-9-11(22)1-4-17(15)25-18(13)19(26)14-3-2-12(23)10-16(14)24;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/h5-10,13-14,22,25H,4,11-12H2,1-3H3;4-9,12,20,23H,3,10-11H2,1-2H3;1-4,9-10,19,25H,5-8H2;3-6,9-10,19,24H,2,7-8H2,1H3
• InChIKey: BWOJCUGUQBNBAL-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 181.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.76
LogP ≤ 5	22.13
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-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157484666) is 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for 2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1F.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1F.

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

The InChIKey is BWOJCUGUQBNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2.C21H21BrN2O2.C20H16Cl2F2N2O2.C20H17ClF2N2O2/c1-4-28-23(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;1-3-26-21(25)24-11-10-16-17-12-15(22)8-9-18(17)23-19(16)20(24)14-6-4-13(2)5-7-14;21-6-8-28-20(27)26-7-5-13-15-9-11(22)1-4-17(15)25-18(13)19(26)14-3-2-12(23)10-16(14)24;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/h5-10,13-14,22,25H,4,11-12H2,1-3H3;4-9,12,20,23H,3,10-11H2,1-2H3;1-4,9-10,19,25H,5-8H2;3-6,9-10,19,24H,2,7-8H2,1H3.

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

2-chloroethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1670.76 g/mol, XLogP of 22.13, 10 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-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157484666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).