(4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C132H111Cl9N14O21S4 — CID 161074574

About (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161074574) has the molecular formula C132H111Cl9N14O21S4 and a molecular weight of 2676.76 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161074574
• Molecular Formula: C132H111Cl9N14O21S4
• Molecular Weight: 2676.76 g/mol
• Exact Mass: 2670.41
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2COC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(Oc2ncc(CS(C)(=O)=O)s2)cc1.CS(=O)(=O)Cc1cnc(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)s1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2COC2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(Oc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C29H23Cl2N3O5S2.C28H19Cl3N4O3.C27H22Cl2N2O4.C25H24ClN3O5S2.C23H23ClN2O4/c1-41(36,37)16-22-15-32-28(40-22)38-20-7-2-17(3-8-20)27-26-23(24-14-19(31)6-11-25(24)33-26)12-13-34(27)29(35)39-21-9-4-18(30)5-10-21;29-17-3-8-20(9-4-17)38-28(36)35-14-13-21-22-15-18(30)5-10-23(22)32-26(21)27(35)16-1-6-19(7-2-16)37-25-12-11-24(31)33-34-25;28-17-3-8-20(9-4-17)35-27(32)31-12-11-22-23-13-18(29)5-10-24(23)30-25(22)26(31)16-1-6-19(7-2-16)34-21-14-33-15-21;1-3-33-25(30)29-11-10-19-20-12-16(26)6-9-21(20)28-22(19)23(29)15-4-7-17(8-5-15)34-24-27-13-18(35-24)14-36(2,31)32;1-2-29-23(27)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-16(7-4-14)30-17-12-28-13-17/h2-11,14-15,27,33H,12-13,16H2,1H3;1-12,15,27,32H,13-14H2;1-10,13,21,26,30H,11-12,14-15H2;4-9,12-13,23,28H,3,10-11,14H2,1-2H3;3-8,11,17,22,25H,2,9-10,12-13H2,1H3/t2*27-;26-;23-;22-/m00000/s1
• InChIKey: UFCDEDBKHYEYOY-ZFOGQYPPSA-N
• XLogP: 32.09
• TPSA: 411.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2676.76
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161074574) is (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2COC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(Oc2ncc(CS(C)(=O)=O)s2)cc1.CS(=O)(=O)Cc1cnc(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)s1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2COC2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(Oc2ccc(Cl)nn2)cc1.

What is the InChIKey of (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is UFCDEDBKHYEYOY-ZFOGQYPPSA-N. The full InChI is InChI=1S/C29H23Cl2N3O5S2.C28H19Cl3N4O3.C27H22Cl2N2O4.C25H24ClN3O5S2.C23H23ClN2O4/c1-41(36,37)16-22-15-32-28(40-22)38-20-7-2-17(3-8-20)27-26-23(24-14-19(31)6-11-25(24)33-26)12-13-34(27)29(35)39-21-9-4-18(30)5-10-21;29-17-3-8-20(9-4-17)38-28(36)35-14-13-21-22-15-18(30)5-10-23(22)32-26(21)27(35)16-1-6-19(7-2-16)37-25-12-11-24(31)33-34-25;28-17-3-8-20(9-4-17)35-27(32)31-12-11-22-23-13-18(29)5-10-24(23)30-25(22)26(31)16-1-6-19(7-2-16)34-21-14-33-15-21;1-3-33-25(30)29-11-10-19-20-12-16(26)6-9-21(20)28-22(19)23(29)15-4-7-17(8-5-15)34-24-27-13-18(35-24)14-36(2,31)32;1-2-29-23(27)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-16(7-4-14)30-17-12-28-13-17/h2-11,14-15,27,33H,12-13,16H2,1H3;1-12,15,27,32H,13-14H2;1-10,13,21,26,30H,11-12,14-15H2;4-9,12-13,23,28H,3,10-11,14H2,1-2H3;3-8,11,17,22,25H,2,9-10,12-13H2,1H3/t2*27-;26-;23-;22-/m00000/s1.

What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2676.76 g/mol, XLogP of 32.09, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-(oxetan-3-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).