[1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium

C31H39ClN5O4+ — CID 143535856

About [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium

[1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium (PubChem CID 143535856) has the molecular formula C31H39ClN5O4+ and a molecular weight of 581.14 g/mol. Its IUPAC name is [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium.

Molecular Properties

• Compound Name: [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium
• PubChem CID: 143535856
• Molecular Formula: C31H39ClN5O4+
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.27
• IUPAC Name: [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc([ClH+])cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1
• InChI: InChI=1S/C31H39ClN5O4/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/h5-10,14,17,21-22,30,32-33,35H,2-4,11-13,15-16,18-20H2,1H3/q+1
• InChIKey: JKVUUEWEUXVOMT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 93.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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 [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium?

The IUPAC name of [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium (CID 143535856) is [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium.

What is the SMILES notation for [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium?

The canonical SMILES for [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium is COCCOC(=O)N1CCc2c([nH]c3ccc([ClH+])cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.

What is the InChIKey of [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium?

The InChIKey is JKVUUEWEUXVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN5O4/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/h5-10,14,17,21-22,30,32-33,35H,2-4,11-13,15-16,18-20H2,1H3/q+1.

What are the key properties of [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium?

[1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium has a molecular weight of 581.14 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium is sourced from PubChem (CID 143535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).