4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H93Br2Cl6F3N10O16S — CID 159549561

About 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159549561) has the molecular formula C112H93Br2Cl6F3N10O16S and a molecular weight of 2296.62 g/mol. Its IUPAC name is 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159549561
• Molecular Formula: C112H93Br2Cl6F3N10O16S
• Molecular Weight: 2296.62 g/mol
• Exact Mass: 2290.29
• IUPAC Name: 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1.O=C1NC2CSC(CCCCC(=O)OCCOc3ccc(C4c5[nH]c6ccc(Cl)cc6c5CCN4C(=O)Oc4ccc(Cl)cc4)cc3)C2N1
• InChI: InChI=1S/C36H36Cl2N4O6S.C26H22Cl2N2O4.C25H17BrClF3N2O2.C25H18BrClN2O4/c37-22-7-12-25(13-8-22)48-36(45)42-16-15-26-27-19-23(38)9-14-28(27)39-32(26)34(42)21-5-10-24(11-6-21)46-17-18-47-31(43)4-2-1-3-30-33-29(20-49-30)40-35(44)41-33;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;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;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h5-14,19,29-30,33-34,39H,1-4,15-18,20H2,(H2,40,41,44);1-10,15,25,29,31H,11-14H2;1-10,13,23,31H,11-12H2;1-10,13,23,28H,11-12H2,(H,30,31)
• InChIKey: MFFJDRVJLPVAEJ-UHFFFAOYSA-N
• XLogP: 27.44
• TPSA: 324.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.62
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159549561) is 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1.O=C1NC2CSC(CCCCC(=O)OCCOc3ccc(C4c5[nH]c6ccc(Cl)cc6c5CCN4C(=O)Oc4ccc(Cl)cc4)cc3)C2N1.

What is the InChIKey of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MFFJDRVJLPVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O6S.C26H22Cl2N2O4.C25H17BrClF3N2O2.C25H18BrClN2O4/c37-22-7-12-25(13-8-22)48-36(45)42-16-15-26-27-19-23(38)9-14-28(27)39-32(26)34(42)21-5-10-24(11-6-21)46-17-18-47-31(43)4-2-1-3-30-33-29(20-49-30)40-35(44)41-33;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;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;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h5-14,19,29-30,33-34,39H,1-4,15-18,20H2,(H2,40,41,44);1-10,15,25,29,31H,11-14H2;1-10,13,23,31H,11-12H2;1-10,13,23,28H,11-12H2,(H,30,31).

What are the key properties of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2296.62 g/mol, XLogP of 27.44, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159549561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).