6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C99H88Br4Cl2F4N12O2S — CID 158163393

About 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158163393) has the molecular formula C99H88Br4Cl2F4N12O2S and a molecular weight of 1976.46 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-(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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158163393
• Molecular Formula: C99H88Br4Cl2F4N12O2S
• Molecular Weight: 1976.46 g/mol
• Exact Mass: 1970.29
• IUPAC Name: 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: Brc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.CC(C)NC(=S)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2cccc(F)c2)cc1.Cc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.FC(F)(F)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
• InChI: InChI=1S/C25H21ClFN3O2.C21H22BrN3S.C18H17BrN2.C18H14ClF3N2.C17H14Br2N2/c1-32-19-8-5-15(6-9-19)24-23-20(21-13-16(26)7-10-22(21)29-23)11-12-30(24)25(31)28-18-4-2-3-17(27)14-18;1-13(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;1-11-2-4-12(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/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31);3-9,12-13,20,24H,10-11H2,1-2H3,(H,23,26);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
• InChIKey: FWNVLMUWYVJIMR-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 171.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.46
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	6

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-(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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158163393) is 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

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-(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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.CC(C)NC(=S)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2cccc(F)c2)cc1.Cc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.FC(F)(F)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.

What is the InChIKey of 6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is FWNVLMUWYVJIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2.C21H22BrN3S.C18H17BrN2.C18H14ClF3N2.C17H14Br2N2/c1-32-19-8-5-15(6-9-19)24-23-20(21-13-16(26)7-10-22(21)29-23)11-12-30(24)25(31)28-18-4-2-3-17(27)14-18;1-13(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;1-11-2-4-12(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/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31);3-9,12-13,20,24H,10-11H2,1-2H3,(H,23,26);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.

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-(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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

6-bromo-1-(4-bromophenyl)-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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 1976.46 g/mol, XLogP of 25.79, 8 rotatable bonds, 10 hydrogen bond donors, and 6 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-(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-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158163393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).