6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C89H72Br4Cl3F4N11O5 — CID 162123820

About 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 162123820) has the molecular formula C89H72Br4Cl3F4N11O5 and a molecular weight of 1877.59 g/mol. Its IUPAC name is 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 162123820
• Molecular Formula: C89H72Br4Cl3F4N11O5
• Molecular Weight: 1877.59 g/mol
• Exact Mass: 1871.15
• IUPAC Name: 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.Clc1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1Cl.Fc1cc(F)cc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.O=[N+]([O-])c1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1
• InChI: InChI=1S/C19H17BrN2O.C19H15ClF2N2O2.C17H13BrCl2N2.C17H13BrF2N2.C17H14BrN3O2/c1-12(23)22-10-9-15-16-11-14(20)7-8-17(16)21-18(15)19(22)13-5-3-2-4-6-13;1-26-19(25)24-7-6-12-13-8-10(20)2-5-16(13)23-17(12)18(24)14-9-11(21)3-4-15(14)22;18-9-4-5-14-12(8-9)10-6-7-21-16(17(10)22-14)11-2-1-3-13(19)15(11)20;18-10-1-2-15-14(7-10)13-3-4-21-16(17(13)22-15)9-5-11(19)8-12(20)6-9;18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(5-2-10)21(22)23/h2-8,11,19,21H,9-10H2,1H3;2-5,8-9,18,23H,6-7H2,1H3;1-5,8,16,21-22H,6-7H2;1-2,5-8,16,21-22H,3-4H2;1-6,9,16,19-20H,7-8H2
• InChIKey: BBUANUITSVLWBF-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 208.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.59
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 162123820) is 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.Clc1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1Cl.Fc1cc(F)cc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.O=[N+]([O-])c1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.

What is the InChIKey of 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BBUANUITSVLWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O.C19H15ClF2N2O2.C17H13BrCl2N2.C17H13BrF2N2.C17H14BrN3O2/c1-12(23)22-10-9-15-16-11-14(20)7-8-17(16)21-18(15)19(22)13-5-3-2-4-6-13;1-26-19(25)24-7-6-12-13-8-10(20)2-5-16(13)23-17(12)18(24)14-9-11(21)3-4-15(14)22;18-9-4-5-14-12(8-9)10-6-7-21-16(17(10)22-14)11-2-1-3-13(19)15(11)20;18-10-1-2-15-14(7-10)13-3-4-21-16(17(13)22-15)9-5-11(19)8-12(20)6-9;18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(5-2-10)21(22)23/h2-8,11,19,21H,9-10H2,1H3;2-5,8-9,18,23H,6-7H2,1H3;1-5,8,16,21-22H,6-7H2;1-2,5-8,16,21-22H,3-4H2;1-6,9,16,19-20H,7-8H2.

What are the key properties of 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1877.59 g/mol, XLogP of 23.23, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(2,3-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 162123820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).