6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C104H99Br4Cl2FN12O4 — CID 161449870

About 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161449870) has the molecular formula C104H99Br4Cl2FN12O4 and a molecular weight of 1990.54 g/mol. Its IUPAC name is 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161449870
• Molecular Formula: C104H99Br4Cl2FN12O4
• Molecular Weight: 1990.54 g/mol
• Exact Mass: 1984.40
• IUPAC Name: 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(C)C)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1.CN1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H23BrN4.C22H23BrN2O.C20H19BrN2O.C20H18ClFN2O2.C18H16BrClN2/c1-15(2)16-4-6-17(7-5-16)23-22-19(20-14-18(25)8-9-21(20)28-22)10-13-29(23)24-26-11-3-12-27-24;1-13(2)15-4-6-16(7-5-15)22-21-18(10-11-25(22)14(3)26)19-12-17(23)8-9-20(19)24-21;1-2-18(24)23-11-10-15-16-12-14(21)8-9-17(16)22-19(15)20(23)13-6-4-3-5-7-13;1-2-26-20(25)24-10-9-15-16-11-13(21)5-8-17(16)23-18(15)19(24)12-3-6-14(22)7-4-12;1-22-9-8-14-15-10-12(19)4-7-16(15)21-17(14)18(22)11-2-5-13(20)6-3-11/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;4-9,12-13,22,24H,10-11H2,1-3H3;3-9,12,20,22H,2,10-11H2,1H3;3-8,11,19,23H,2,9-10H2,1H3;2-7,10,18,21H,8-9H2,1H3
• InChIKey: WAJSJNQWNNDTAX-UHFFFAOYSA-N
• XLogP: 26.58
• TPSA: 181.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1990.54
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161449870) is 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(C)C)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1.CN1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is WAJSJNQWNNDTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4.C22H23BrN2O.C20H19BrN2O.C20H18ClFN2O2.C18H16BrClN2/c1-15(2)16-4-6-17(7-5-16)23-22-19(20-14-18(25)8-9-21(20)28-22)10-13-29(23)24-26-11-3-12-27-24;1-13(2)15-4-6-16(7-5-15)22-21-18(10-11-25(22)14(3)26)19-12-17(23)8-9-20(19)24-21;1-2-18(24)23-11-10-15-16-12-14(21)8-9-17(16)22-19(15)20(23)13-6-4-3-5-7-13;1-2-26-20(25)24-10-9-15-16-11-13(21)5-8-17(16)23-18(15)19(24)12-3-6-14(22)7-4-12;1-22-9-8-14-15-10-12(19)4-7-16(15)21-17(14)18(22)11-2-5-13(20)6-3-11/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;4-9,12-13,22,24H,10-11H2,1-3H3;3-9,12,20,22H,2,10-11H2,1H3;3-8,11,19,23H,2,9-10H2,1H3;2-7,10,18,21H,8-9H2,1H3.

What are the key properties of 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1990.54 g/mol, XLogP of 26.58, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-chlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one;6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161449870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).