(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C116H127Cl5FN15O18 — CID 157211159

About (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157211159) has the molecular formula C116H127Cl5FN15O18 and a molecular weight of 2215.64 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157211159
• Molecular Formula: C116H127Cl5FN15O18
• Molecular Weight: 2215.64 g/mol
• Exact Mass: 2211.79
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCN(CC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnn2)cc1.COCCN(C)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H33Cl2N3O4.C31H33ClFN3O5.C29H35ClN4O5.C25H26ClN5O4/c1-3-35(4-2)18-23(37)19-39-24-10-5-20(6-11-24)30-29-26(27-17-22(33)9-14-28(27)34-29)15-16-36(30)31(38)40-25-12-7-21(32)8-13-25;1-35(15-16-39-2)18-23(37)19-40-24-8-3-20(4-9-24)30-29-26(27-17-21(32)5-12-28(27)34-29)13-14-36(30)31(38)41-25-10-6-22(33)7-11-25;1-3-38-29(37)34-11-10-24-25-16-21(30)6-9-26(25)31-27(24)28(34)20-4-7-23(8-5-20)39-18-22(36)17-32-12-14-33(15-13-32)19(2)35;1-2-34-25(33)31-11-9-20-21-13-17(26)5-8-22(21)28-23(20)24(31)16-3-6-19(7-4-16)35-15-18(32)14-30-12-10-27-29-30/h5-14,17,23,30,34,37H,3-4,15-16,18-19H2,1-2H3;3-12,17,23,30,34,37H,13-16,18-19H2,1-2H3;4-9,16,22,28,31,36H,3,10-15,17-18H2,1-2H3;3-8,10,12-13,18,24,28,32H,2,9,11,14-15H2,1H3
• InChIKey: ARXBOCIAIUQZMA-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 369.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2215.64
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157211159) is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCN(CC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnn2)cc1.COCCN(C)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ARXBOCIAIUQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4.C31H33ClFN3O5.C29H35ClN4O5.C25H26ClN5O4/c1-3-35(4-2)18-23(37)19-39-24-10-5-20(6-11-24)30-29-26(27-17-22(33)9-14-28(27)34-29)15-16-36(30)31(38)40-25-12-7-21(32)8-13-25;1-35(15-16-39-2)18-23(37)19-40-24-8-3-20(4-9-24)30-29-26(27-17-21(32)5-12-28(27)34-29)13-14-36(30)31(38)41-25-10-6-22(33)7-11-25;1-3-38-29(37)34-11-10-24-25-16-21(30)6-9-26(25)31-27(24)28(34)20-4-7-23(8-5-20)39-18-22(36)17-32-12-14-33(15-13-32)19(2)35;1-2-34-25(33)31-11-9-20-21-13-17(26)5-8-22(21)28-23(20)24(31)16-3-6-19(7-4-16)35-15-18(32)14-30-12-10-27-29-30/h5-14,17,23,30,34,37H,3-4,15-16,18-19H2,1-2H3;3-12,17,23,30,34,37H,13-16,18-19H2,1-2H3;4-9,16,22,28,31,36H,3,10-15,17-18H2,1-2H3;3-8,10,12-13,18,24,28,32H,2,9,11,14-15H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2215.64 g/mol, XLogP of 19.91, 33 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157211159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).