5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C113H110BrCl5FN19O11S — CID 159267929

About 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159267929) has the molecular formula C113H110BrCl5FN19O11S and a molecular weight of 2218.48 g/mol. Its IUPAC name is 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159267929
• Molecular Formula: C113H110BrCl5FN19O11S
• Molecular Weight: 2218.48 g/mol
• Exact Mass: 2213.60
• IUPAC Name: 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1CC(C)SC.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2COCC2(C)C)cc1.CNc1ncc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cn1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cnc(N(C)C)nc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1
• InChI: InChI=1S/C26H28ClN3O4.C25H24ClN5O3.C24H17Cl2FN2O2.C20H18BrN7.C18H23ClN2O2S/c1-4-34-25(32)29-12-11-19-20-13-18(27)9-10-21(20)28-22(19)23(29)16-5-7-17(8-6-16)24(31)30-15-33-14-26(30,2)3;1-30(2)24-27-13-15(14-28-24)23-22-19(20-12-16(26)4-9-21(20)29-22)10-11-31(23)25(32)34-18-7-5-17(33-3)6-8-18;25-15-3-8-18(9-4-15)31-24(30)29-12-11-19-20-13-16(26)5-10-21(20)28-22(19)23(29)14-1-6-17(27)7-2-14;1-22-19-25-10-12(11-26-19)18-17-14(15-9-13(21)3-4-16(15)27-17)5-8-28(18)20-23-6-2-7-24-20;1-4-23-18(22)21-8-7-13-14-10-12(19)5-6-15(14)20-17(13)16(21)9-11(2)24-3/h5-10,13,23,28H,4,11-12,14-15H2,1-3H3;4-9,12-14,23,29H,10-11H2,1-3H3;1-10,13,23,28H,11-12H2;2-4,6-7,9-11,18,27H,5,8H2,1H3,(H,22,25,26);5-6,10-11,16,20H,4,7-9H2,1-3H3
• InChIKey: KXILNFNZEWYSPB-UHFFFAOYSA-N
• XLogP: 25.45
• TPSA: 331.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.48
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159267929) is 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1CC(C)SC.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2COCC2(C)C)cc1.CNc1ncc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cn1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cnc(N(C)C)nc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1.

What is the InChIKey of 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KXILNFNZEWYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4.C25H24ClN5O3.C24H17Cl2FN2O2.C20H18BrN7.C18H23ClN2O2S/c1-4-34-25(32)29-12-11-19-20-13-18(27)9-10-21(20)28-22(19)23(29)16-5-7-17(8-6-16)24(31)30-15-33-14-26(30,2)3;1-30(2)24-27-13-15(14-28-24)23-22-19(20-12-16(26)4-9-21(20)29-22)10-11-31(23)25(32)34-18-7-5-17(33-3)6-8-18;25-15-3-8-18(9-4-15)31-24(30)29-12-11-19-20-13-16(26)5-10-21(20)28-22(19)23(29)14-1-6-17(27)7-2-14;1-22-19-25-10-12(11-26-19)18-17-14(15-9-13(21)3-4-16(15)27-17)5-8-28(18)20-23-6-2-7-24-20;1-4-23-18(22)21-8-7-13-14-10-12(19)5-6-15(14)20-17(13)16(21)9-11(2)24-3/h5-10,13,23,28H,4,11-12,14-15H2,1-3H3;4-9,12-14,23,29H,10-11H2,1-3H3;1-10,13,23,28H,11-12H2;2-4,6-7,9-11,18,27H,5,8H2,1H3,(H,22,25,26);5-6,10-11,16,20H,4,7-9H2,1-3H3.

What are the key properties of 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2218.48 g/mol, XLogP of 25.45, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methylpyrimidin-2-amine;(4-chlorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-methylsulfanylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159267929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).