benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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

C101H105Cl4N13O15 — CID 159380696

About benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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

benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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 (PubChem CID 159380696) has the molecular formula C101H105Cl4N13O15 and a molecular weight of 1882.84 g/mol. Its IUPAC name is benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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.

Molecular Properties

• Compound Name: benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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
• PubChem CID: 159380696
• Molecular Formula: C101H105Cl4N13O15
• Molecular Weight: 1882.84 g/mol
• Exact Mass: 1879.66
• IUPAC Name: benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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
• SMILES: C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)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.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C29H37ClN4O5.C26H23ClN2O3.C25H26ClN5O4.C21H19ClN2O3/c1-2-38-29(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;1-31-20-10-7-18(8-11-20)25-24-21(22-15-19(27)9-12-23(22)28-24)13-14-29(25)26(30)32-16-17-5-3-2-4-6-17;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;1-3-27-21(25)24-11-10-16-17-12-14(22)6-9-18(17)23-19(16)20(24)13-4-7-15(26-2)8-5-13/h3-8,17,22,28,31,35-36H,2,9-16,18-19H2,1H3;2-12,15,25,28H,13-14,16H2,1H3;3-8,11,14-15,18,24,29,32H,2,9-10,12-13H2,1H3;3-9,12,20,23H,1,10-11H2,2H3
• InChIKey: LKWCENSZSZTKAL-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 316.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1882.84
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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?

The IUPAC name of benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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 (CID 159380696) is benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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.

What is the SMILES notation for benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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?

The canonical SMILES for benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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 is C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)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.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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?

The InChIKey is LKWCENSZSZTKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5.C26H23ClN2O3.C25H26ClN5O4.C21H19ClN2O3/c1-2-38-29(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;1-31-20-10-7-18(8-11-20)25-24-21(22-15-19(27)9-12-23(22)28-24)13-14-29(25)26(30)32-16-17-5-3-2-4-6-17;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;1-3-27-21(25)24-11-10-16-17-12-14(22)6-9-18(17)23-19(16)20(24)13-4-7-15(26-2)8-5-13/h3-8,17,22,28,31,35-36H,2,9-16,18-19H2,1H3;2-12,15,25,28H,13-14,16H2,1H3;3-8,11,14-15,18,24,29,32H,2,9-10,12-13H2,1H3;3-9,12,20,23H,1,10-11H2,2H3.

What are the key properties of benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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?

benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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 has a molecular weight of 1882.84 g/mol, XLogP of 18.40, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-(4-methoxyphenyl)-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 is sourced from PubChem (CID 159380696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).