2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C116H138Cl4N18O16 — CID 158266555

About 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158266555) has the molecular formula C116H138Cl4N18O16 and a molecular weight of 2182.30 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158266555
• Molecular Formula: C116H138Cl4N18O16
• Molecular Weight: 2182.30 g/mol
• Exact Mass: 2178.93
• IUPAC Name: 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCN(C)CC2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1
• InChI: InChI=1S/C31H38ClN5O4.C30H39ClN4O4.C28H31ClN4O4.C27H30ClN5O4/c1-39-19-20-41-31(38)37-16-11-26-27-21-24(32)7-10-28(27)35-29(26)30(37)23-5-8-25(9-6-23)40-18-3-2-12-33-13-4-15-36-17-14-34-22-36;1-33-14-16-34(17-15-33)12-3-4-18-38-24-8-5-22(6-9-24)29-28-25(26-21-23(31)7-10-27(26)32-28)11-13-35(29)30(36)39-20-19-37-2;1-35-16-17-37-28(34)33-13-10-23-24-18-21(29)6-9-25(24)31-26(23)27(33)20-4-7-22(8-5-20)36-15-3-2-12-32-14-11-30-19-32;1-35-14-15-37-27(34)33-12-10-22-23-16-20(28)6-9-24(23)31-25(22)26(33)19-4-7-21(8-5-19)36-13-3-2-11-32-18-29-17-30-32/h5-10,14,17,21-22,30,33,35H,2-4,11-13,15-16,18-20H2,1H3;5-10,21,29,32H,3-4,11-20H2,1-2H3;4-9,11,14,18-19,27,31H,2-3,10,12-13,15-17H2,1H3;4-9,16-18,26,31H,2-3,10-15H2,1H3
• InChIKey: GIMZBKRPLVKMLB-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 340.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.30
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158266555) is 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCN(C)CC2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1.

What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GIMZBKRPLVKMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O4.C30H39ClN4O4.C28H31ClN4O4.C27H30ClN5O4/c1-39-19-20-41-31(38)37-16-11-26-27-21-24(32)7-10-28(27)35-29(26)30(37)23-5-8-25(9-6-23)40-18-3-2-12-33-13-4-15-36-17-14-34-22-36;1-33-14-16-34(17-15-33)12-3-4-18-38-24-8-5-22(6-9-24)29-28-25(26-21-23(31)7-10-27(26)32-28)11-13-35(29)30(36)39-20-19-37-2;1-35-16-17-37-28(34)33-13-10-23-24-18-21(29)6-9-25(24)31-26(23)27(33)20-4-7-22(8-5-20)36-15-3-2-12-32-14-11-30-19-32;1-35-14-15-37-27(34)33-12-10-22-23-16-20(28)6-9-24(23)31-25(22)26(33)19-4-7-21(8-5-19)36-13-3-2-11-32-18-29-17-30-32/h5-10,14,17,21-22,30,33,35H,2-4,11-13,15-16,18-20H2,1H3;5-10,21,29,32H,3-4,11-20H2,1-2H3;4-9,11,14,18-19,27,31H,2-3,10,12-13,15-17H2,1H3;4-9,16-18,26,31H,2-3,10-15H2,1H3.

What are the key properties of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2182.30 g/mol, XLogP of 21.16, 44 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158266555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).