ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C118H128Cl4F2N16O19 — CID 160621252

About ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160621252) has the molecular formula C118H128Cl4F2N16O19 and a molecular weight of 2254.22 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160621252
• Molecular Formula: C118H128Cl4F2N16O19
• Molecular Weight: 2254.22 g/mol
• Exact Mass: 2250.83
• IUPAC Name: ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCN(CC(O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(CCO)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2cncn2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCOCC2)cc1
• InChI: InChI=1S/C33H34ClFN4O5.C31H31ClFN3O5.C29H37ClN4O5.C25H26ClN5O4/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-23(34)4-11-30(29)36-31)12-13-39(32)33(42)44-27-9-5-24(35)6-10-27;32-21-3-10-28-27(17-21)26-11-12-36(31(38)41-25-8-4-22(33)5-9-25)30(29(26)34-28)20-1-6-24(7-2-20)40-19-23(37)18-35-13-15-39-16-14-35;1-2-38-29(37)34-10-9-24-25-17-21(30)5-8-26(25)31-27(24)28(34)20-3-6-23(7-4-20)39-19-22(36)18-33-13-11-32(12-14-33)15-16-35;1-2-34-25(33)31-10-9-20-21-11-17(26)5-8-22(21)29-23(20)24(31)16-3-6-19(7-4-16)35-13-18(32)12-30-15-27-14-28-30/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3;1-10,17,23,30,34,37H,11-16,18-19H2;3-8,17,22,28,31,35-36H,2,9-16,18-19H2,1H3;3-8,11,14-15,18,24,29,32H,2,9-10,12-13H2,1H3
• InChIKey: RGSOZUIZJVUFFE-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 392.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.22
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160621252) is ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCN(CC(O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(CCO)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2cncn2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCOCC2)cc1.

What is the InChIKey of ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RGSOZUIZJVUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O5.C31H31ClFN3O5.C29H37ClN4O5.C25H26ClN5O4/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-23(34)4-11-30(29)36-31)12-13-39(32)33(42)44-27-9-5-24(35)6-10-27;32-21-3-10-28-27(17-21)26-11-12-36(31(38)41-25-8-4-22(33)5-9-25)30(29(26)34-28)20-1-6-24(7-2-20)40-19-23(37)18-35-13-15-39-16-14-35;1-2-38-29(37)34-10-9-24-25-17-21(30)5-8-26(25)31-27(24)28(34)20-3-6-23(7-4-20)39-19-22(36)18-33-13-11-32(12-14-33)15-16-35;1-2-34-25(33)31-10-9-20-21-11-17(26)5-8-22(21)29-23(20)24(31)16-3-6-19(7-4-16)35-13-18(32)12-30-15-27-14-28-30/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3;1-10,17,23,30,34,37H,11-16,18-19H2;3-8,17,22,28,31,35-36H,2,9-16,18-19H2,1H3;3-8,11,14-15,18,24,29,32H,2,9-10,12-13H2,1H3.

What are the key properties of ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2254.22 g/mol, XLogP of 17.42, 30 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160621252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).