2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H44ClN5O4 — CID 143111457

About 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 143111457) has the molecular formula C34H44ClN5O4 and a molecular weight of 622.21 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 143111457
• Molecular Formula: C34H44ClN5O4
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN(C)CCCn2ccnc2)cc1
• InChI: InChI=1S/C34H44ClN5O4/c1-38(17-7-18-39-20-15-36-25-39)16-5-3-4-6-21-43-28-11-8-26(9-12-28)33-32-29(30-24-27(35)10-13-31(30)37-32)14-19-40(33)34(41)44-23-22-42-2/h8-13,15,20,24-25,33,37H,3-7,14,16-19,21-23H2,1-2H3
• InChIKey: GUJCINAQYCBCEL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 84.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 143111457) is 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN(C)CCCn2ccnc2)cc1.

What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GUJCINAQYCBCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN5O4/c1-38(17-7-18-39-20-15-36-25-39)16-5-3-4-6-21-43-28-11-8-26(9-12-28)33-32-29(30-24-27(35)10-13-31(30)37-32)14-19-40(33)34(41)44-23-22-42-2/h8-13,15,20,24-25,33,37H,3-7,14,16-19,21-23H2,1-2H3.

What are the key properties of 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 622.21 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-chloro-1-[4-[6-[3-imidazol-1-ylpropyl(methyl)amino]hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 143111457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).