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

C103H94BrCl6F5N10O10 — CID 161282454

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

ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161282454) has the molecular formula C103H94BrCl6F5N10O10 and a molecular weight of 2019.56 g/mol. Its IUPAC name is ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161282454
• Molecular Formula: C103H94BrCl6F5N10O10
• Molecular Weight: 2019.56 g/mol
• Exact Mass: 2014.44
• IUPAC Name: ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Cl)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)c(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1
• InChI: InChI=1S/C21H20BrClN2O2.C21H20Cl2N2O2.C21H18ClF3N2O2.C20H17ClF2N2O2.C20H19ClN2O2/c1-2-11-27-21(26)25-10-9-16-17-12-15(23)7-8-18(17)24-19(16)20(25)13-3-5-14(22)6-4-13;1-12(2)27-21(26)25-10-9-16-17-11-15(23)7-8-18(17)24-19(16)20(25)13-3-5-14(22)6-4-13;1-2-29-20(28)27-9-8-15-16-11-14(22)6-7-17(16)26-18(15)19(27)12-4-3-5-13(10-12)21(23,24)25;1-2-27-20(26)25-8-7-13-14-10-12(21)4-6-17(14)24-18(13)19(25)11-3-5-15(22)16(23)9-11;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13/h3-8,12,20,24H,2,9-11H2,1H3;3-8,11-12,20,24H,9-10H2,1-2H3;3-7,10-11,19,26H,2,8-9H2,1H3;3-6,9-10,19,24H,2,7-8H2,1H3;3-9,12,19,22H,2,10-11H2,1H3
• InChIKey: VFGQUAONFSCPBM-UHFFFAOYSA-N
• XLogP: 28.12
• TPSA: 226.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2019.56
LogP ≤ 5	28.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161282454) is ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Cl)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)c(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1.

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

The InChIKey is VFGQUAONFSCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2.C21H20Cl2N2O2.C21H18ClF3N2O2.C20H17ClF2N2O2.C20H19ClN2O2/c1-2-11-27-21(26)25-10-9-16-17-12-15(23)7-8-18(17)24-19(16)20(25)13-3-5-14(22)6-4-13;1-12(2)27-21(26)25-10-9-16-17-11-15(23)7-8-18(17)24-19(16)20(25)13-3-5-14(22)6-4-13;1-2-29-20(28)27-9-8-15-16-11-14(22)6-7-17(16)26-18(15)19(27)12-4-3-5-13(10-12)21(23,24)25;1-2-27-20(26)25-8-7-13-14-10-12(21)4-6-17(14)24-18(13)19(25)11-3-5-15(22)16(23)9-11;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13/h3-8,12,20,24H,2,9-11H2,1H3;3-8,11-12,20,24H,9-10H2,1-2H3;3-7,10-11,19,26H,2,8-9H2,1H3;3-6,9-10,19,24H,2,7-8H2,1H3;3-9,12,19,22H,2,10-11H2,1H3.

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

ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2019.56 g/mol, XLogP of 28.12, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).