(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C151H147Cl8F2N13O19SSi — CID 158205074

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158205074) has the molecular formula C151H147Cl8F2N13O19SSi and a molecular weight of 2829.68 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158205074
• Molecular Formula: C151H147Cl8F2N13O19SSi
• Molecular Weight: 2829.68 g/mol
• Exact Mass: 2823.79
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C#CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CN(C)CCN(C)CCCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)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/C34H39ClFN3O5SSi.C32H36Cl2N4O3.C29H26Cl2N2O4.C29H26ClFN2O4.C27H20Cl2N2O3/c1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-24(35)6-13-31(30)37-32)16-19-39(33)34(40)44-27-11-7-25(36)8-12-27;1-36(2)18-19-37(3)16-4-20-40-25-10-5-22(6-11-25)31-30-27(28-21-24(34)9-14-29(28)35-30)15-17-38(31)32(39)41-26-12-7-23(33)8-13-26;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;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;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-19(29)7-12-24(23)30-25)13-14-31(26)27(32)34-21-10-5-18(28)6-11-21/h4-13,22,28,33,37H,14-21H2,1-3H3;5-14,21,31,35H,4,15-20H2,1-3H3;2*1-10,17,23,28,32H,11-16H2;1,3-12,16,26,30H,13-15H2/t33-;31-;2*28-;26-/m00000/s1
• InChIKey: GBJYXDRFTVLBDA-WGGMYIGISA-N
• XLogP: 34.98
• TPSA: 335.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2829.68
LogP ≤ 5	34.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158205074) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C#CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CN(C)CCN(C)CCCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)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 (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GBJYXDRFTVLBDA-WGGMYIGISA-N. The full InChI is InChI=1S/C34H39ClFN3O5SSi.C32H36Cl2N4O3.C29H26Cl2N2O4.C29H26ClFN2O4.C27H20Cl2N2O3/c1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-24(35)6-13-31(30)37-32)16-19-39(33)34(40)44-27-11-7-25(36)8-12-27;1-36(2)18-19-37(3)16-4-20-40-25-10-5-22(6-11-25)31-30-27(28-21-24(34)9-14-29(28)35-30)15-17-38(31)32(39)41-26-12-7-23(33)8-13-26;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;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;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-19(29)7-12-24(23)30-25)13-14-31(26)27(32)34-21-10-5-18(28)6-11-21/h4-13,22,28,33,37H,14-21H2,1-3H3;5-14,21,31,35H,4,15-20H2,1-3H3;2*1-10,17,23,28,32H,11-16H2;1,3-12,16,26,30H,13-15H2/t33-;31-;2*28-;26-/m00000/s1.

What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2829.68 g/mol, XLogP of 34.98, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-(4-prop-2-ynoxyphenyl)-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;(4-fluorophenyl) (1S)-6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158205074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).