methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C124H101Br3Cl2F4N10O9S4 — CID 158192291

About methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158192291) has the molecular formula C124H101Br3Cl2F4N10O9S4 and a molecular weight of 2390.11 g/mol. Its IUPAC name is methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158192291
• Molecular Formula: C124H101Br3Cl2F4N10O9S4
• Molecular Weight: 2390.11 g/mol
• Exact Mass: 2384.35
• IUPAC Name: methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.Fc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1
• InChI: InChI=1S/C27H25BrN2OS.C26H21BrN2O3S.C25H18BrF3N2OS.C24H18ClFN2OS.C22H19ClN2O3/c1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;25-16-8-11-21-20(14-16)19-12-13-28(24(30)29-18-4-2-1-3-5-18)23(22(19)27-21)15-6-9-17(26)10-7-15;1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14/h3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;1-11,14,23,27H,12-13H2;1,4-9,13,21,24H,10-12H2,2H3
• InChIKey: FZXGAICJDCWQJU-UHFFFAOYSA-N
• XLogP: 31.47
• TPSA: 193.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.11
LogP ≤ 5	31.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158192291) is methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.Fc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.

What is the InChIKey of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is FZXGAICJDCWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2OS.C26H21BrN2O3S.C25H18BrF3N2OS.C24H18ClFN2OS.C22H19ClN2O3/c1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;25-16-8-11-21-20(14-16)19-12-13-28(24(30)29-18-4-2-1-3-5-18)23(22(19)27-21)15-6-9-17(26)10-7-15;1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14/h3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;1-11,14,23,27H,12-13H2;1,4-9,13,21,24H,10-12H2,2H3.

What are the key properties of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2390.11 g/mol, XLogP of 31.47, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).