5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C120H100Br3Cl2F6N15O11 — CID 158960048

About 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158960048) has the molecular formula C120H100Br3Cl2F6N15O11 and a molecular weight of 2352.82 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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158960048
• Molecular Formula: C120H100Br3Cl2F6N15O11
• Molecular Weight: 2352.82 g/mol
• Exact Mass: 2347.46
• IUPAC Name: 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)cc1.CN(C)c1ncc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cn1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H20ClFN2O4.C25H17BrF4N2O2.C25H20BrFN2O2.C23H23ClN2O3.C21H20BrN7/c1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(32)34-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(30)31-19-9-7-18(27)8-10-19;1-3-13-29-17-8-5-15(6-9-17)22-21-18(11-12-26(22)23(27)28-4-2)19-14-16(24)7-10-20(19)25-21;1-28(2)20-25-11-13(12-26-20)19-18-15(16-10-14(22)4-5-17(16)27-18)6-9-29(19)21-23-7-3-8-24-21/h2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;3,5-10,14,22,25H,1,4,11-13H2,2H3;3-5,7-8,10-12,19,27H,6,9H2,1-2H3
• InChIKey: JMMQUYJPWSETPJ-UHFFFAOYSA-N
• XLogP: 28.87
• TPSA: 290.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.82
LogP ≤ 5	28.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158960048) is 5-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)cc1.CN(C)c1ncc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cn1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is JMMQUYJPWSETPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O4.C25H17BrF4N2O2.C25H20BrFN2O2.C23H23ClN2O3.C21H20BrN7/c1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(32)34-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(30)31-19-9-7-18(27)8-10-19;1-3-13-29-17-8-5-15(6-9-17)22-21-18(11-12-26(22)23(27)28-4-2)19-14-16(24)7-10-20(19)25-21;1-28(2)20-25-11-13(12-26-20)19-18-15(16-10-14(22)4-5-17(16)27-18)6-9-29(19)21-23-7-3-8-24-21/h2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;3,5-10,14,22,25H,1,4,11-13H2,2H3;3-5,7-8,10-12,19,27H,6,9H2,1-2H3.

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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2352.82 g/mol, XLogP of 28.87, 15 rotatable bonds, 5 hydrogen bond donors, and 17 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,N-dimethylpyrimidin-2-amine;ethyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158960048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).