but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C149H132Cl6F4N12O17S2 — CID 160505083

About but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160505083) has the molecular formula C149H132Cl6F4N12O17S2 and a molecular weight of 2715.61 g/mol. Its IUPAC name is but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160505083
• Molecular Formula: C149H132Cl6F4N12O17S2
• Molecular Weight: 2715.61 g/mol
• Exact Mass: 2710.73
• IUPAC Name: but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.COc1ccc(C(=O)c2sc(N3CCC4c5cc(Cl)ccc5NC4C3c3ccc(OC)cc3)nc2-c2ccccc2)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2c2nc(-c3ccccc3)c(C(=O)C(F)(F)F)s2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1
• InChI: InChI=1S/C35H30ClN3O3S.C29H26Cl2N2O4.C29H23ClF3N3O2S.C29H26ClFN2O4.C27H27ClN2O4/c1-41-25-13-8-22(9-14-25)32-31-27(28-20-24(36)12-17-29(28)37-31)18-19-39(32)35-38-30(21-6-4-3-5-7-21)34(43-35)33(40)23-10-15-26(42-2)16-11-23;30-19-3-8-22(9-4-19)37-29(34)33-14-11-24-25-17-20(31)5-10-26(25)32-27(24)28(33)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23;1-38-19-10-7-17(8-11-19)25-24-20(21-15-18(30)9-12-22(21)34-24)13-14-36(25)28-35-23(16-5-3-2-4-6-16)26(39-28)27(37)29(31,32)33;30-19-3-10-26-25(17-19)24-11-14-33(29(34)37-22-8-4-20(31)5-9-22)28(27(24)32-26)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23;1-2-3-14-33-27(31)30-13-10-22-23-17-19(28)6-9-24(23)29-25(22)26(30)18-4-7-20(8-5-18)34-21-11-15-32-16-12-21/h3-17,20,27,31-32,37H,18-19H2,1-2H3;1-10,17,23,28,32H,11-16H2;2-12,15,20,24-25,34H,13-14H2,1H3;1-10,17,23,28,32H,11-16H2;4-9,17,21,26,29H,10-16H2,1H3/t;28-;;28-;26-/m.0.00/s1
• InChIKey: QSHGGIWYYDLNEC-UBHDAILMSA-N
• XLogP: 35.32
• TPSA: 309.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2715.61
LogP ≤ 5	35.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160505083) is but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.COc1ccc(C(=O)c2sc(N3CCC4c5cc(Cl)ccc5NC4C3c3ccc(OC)cc3)nc2-c2ccccc2)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2c2nc(-c3ccccc3)c(C(=O)C(F)(F)F)s2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.

What is the InChIKey of but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is QSHGGIWYYDLNEC-UBHDAILMSA-N. The full InChI is InChI=1S/C35H30ClN3O3S.C29H26Cl2N2O4.C29H23ClF3N3O2S.C29H26ClFN2O4.C27H27ClN2O4/c1-41-25-13-8-22(9-14-25)32-31-27(28-20-24(36)12-17-29(28)37-31)18-19-39(32)35-38-30(21-6-4-3-5-7-21)34(43-35)33(40)23-10-15-26(42-2)16-11-23;30-19-3-8-22(9-4-19)37-29(34)33-14-11-24-25-17-20(31)5-10-26(25)32-27(24)28(33)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23;1-38-19-10-7-17(8-11-19)25-24-20(21-15-18(30)9-12-22(21)34-24)13-14-36(25)28-35-23(16-5-3-2-4-6-16)26(39-28)27(37)29(31,32)33;30-19-3-10-26-25(17-19)24-11-14-33(29(34)37-22-8-4-20(31)5-9-22)28(27(24)32-26)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23;1-2-3-14-33-27(31)30-13-10-22-23-17-19(28)6-9-24(23)29-25(22)26(30)18-4-7-20(8-5-18)34-21-11-15-32-16-12-21/h3-17,20,27,31-32,37H,18-19H2,1-2H3;1-10,17,23,28,32H,11-16H2;2-12,15,20,24-25,34H,13-14H2,1H3;1-10,17,23,28,32H,11-16H2;4-9,17,21,26,29H,10-16H2,1H3/t;28-;;28-;26-/m.0.00/s1.

What are the key properties of but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2715.61 g/mol, XLogP of 35.32, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone;1-[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).