6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H104BrCl5F6N12O8 — CID 158227043

About 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158227043) has the molecular formula C110H104BrCl5F6N12O8 and a molecular weight of 2093.27 g/mol. Its IUPAC name is 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158227043
• Molecular Formula: C110H104BrCl5F6N12O8
• Molecular Weight: 2093.27 g/mol
• Exact Mass: 2088.56
• IUPAC Name: 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F
• InChI: InChI=1S/C24H23BrN4.C24H27ClN2O2.C22H20ClF3N2O2.C20H16Cl2F2N2O2.C20H18ClFN2O2/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;1-14(2)16-5-7-17(8-6-16)23-22-19(11-12-27(23)24(28)29-15(3)4)20-13-18(25)9-10-21(20)26-22;1-12(2)30-21(29)28-10-9-16-17-11-15(23)7-8-18(17)27-19(16)20(28)13-3-5-14(6-4-13)22(24,25)26;21-6-8-28-20(27)26-7-5-13-14-9-11(22)1-4-17(14)25-18(13)19(26)15-10-12(23)2-3-16(15)24;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/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;5-10,13-15,23,26H,11-12H2,1-4H3;3-8,11-12,20,27H,9-10H2,1-2H3;1-4,9-10,19,25H,5-8H2;3-8,11,19,23H,2,9-10H2,1H3
• InChIKey: GDXNMRRKSXXGMU-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 226.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.27
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158227043) is 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(F)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.

What is the InChIKey of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GDXNMRRKSXXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4.C24H27ClN2O2.C22H20ClF3N2O2.C20H16Cl2F2N2O2.C20H18ClFN2O2/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;1-14(2)16-5-7-17(8-6-16)23-22-19(11-12-27(23)24(28)29-15(3)4)20-13-18(25)9-10-21(20)26-22;1-12(2)30-21(29)28-10-9-16-17-11-15(23)7-8-18(17)27-19(16)20(28)13-3-5-14(6-4-13)22(24,25)26;21-6-8-28-20(27)26-7-5-13-14-9-11(22)1-4-17(14)25-18(13)19(26)15-10-12(23)2-3-16(15)24;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/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;5-10,13-15,23,26H,11-12H2,1-4H3;3-8,11-12,20,27H,9-10H2,1-2H3;1-4,9-10,19,25H,5-8H2;3-8,11,19,23H,2,9-10H2,1H3.

What are the key properties of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2093.27 g/mol, XLogP of 29.25, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-chloroethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158227043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).