6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H95Br5Cl2F7N13O2S — CID 160781013

About 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160781013) has the molecular formula C110H95Br5Cl2F7N13O2S and a molecular weight of 2266.54 g/mol. Its IUPAC name is 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;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-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160781013
• Molecular Formula: C110H95Br5Cl2F7N13O2S
• Molecular Weight: 2266.54 g/mol
• Exact Mass: 2259.26
• IUPAC Name: 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Brc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.CC(C)NC(=S)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.Cc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.FC(F)(F)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Fc1cc(F)cc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
• InChI: InChI=1S/C21H22BrN3S.C19H15ClF2N2O2.C18H17BrN2.C18H14ClF3N2.C17H14Br2N2.C17H13BrF2N2/c1-13(2)23-21(26)25-11-10-16-17-12-15(22)8-9-18(17)24-19(16)20(25)14-6-4-3-5-7-14;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;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;19-12-5-6-15-14(9-12)13-7-8-23-16(17(13)24-15)10-1-3-11(4-2-10)18(20,21)22;18-11-3-1-10(2-4-11)16-17-13(7-8-20-16)14-9-12(19)5-6-15(14)21-17;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/h3-9,12-13,20,24H,10-11H2,1-2H3,(H,23,26);2-5,8-9,18,23H,6-7H2,1H3;2-7,10,17,20-21H,8-9H2,1H3;1-6,9,16,23-24H,7-8H2;1-6,9,16,20-21H,7-8H2;1-2,5-8,16,21-22H,3-4H2
• InChIKey: SAONWJPURUEWLA-UHFFFAOYSA-N
• XLogP: 28.90
• TPSA: 187.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.54
LogP ≤ 5	28.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;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-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160781013) is 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;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-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;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-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Brc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.CC(C)NC(=S)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.Cc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.FC(F)(F)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Fc1cc(F)cc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.

What is the InChIKey of 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is SAONWJPURUEWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3S.C19H15ClF2N2O2.C18H17BrN2.C18H14ClF3N2.C17H14Br2N2.C17H13BrF2N2/c1-13(2)23-21(26)25-11-10-16-17-12-15(22)8-9-18(17)24-19(16)20(25)14-6-4-3-5-7-14;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;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;19-12-5-6-15-14(9-12)13-7-8-23-16(17(13)24-15)10-1-3-11(4-2-10)18(20,21)22;18-11-3-1-10(2-4-11)16-17-13(7-8-20-16)14-9-12(19)5-6-15(14)21-17;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/h3-9,12-13,20,24H,10-11H2,1-2H3,(H,23,26);2-5,8-9,18,23H,6-7H2,1H3;2-7,10,17,20-21H,8-9H2,1H3;1-6,9,16,23-24H,7-8H2;1-6,9,16,20-21H,7-8H2;1-2,5-8,16,21-22H,3-4H2.

What are the key properties of 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2266.54 g/mol, XLogP of 28.90, 7 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-bromophenyl)-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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160781013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).