lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide

C31H41ClLiN3O5 — CID 143312879

About lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide

lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide (PubChem CID 143312879) has the molecular formula C31H41ClLiN3O5 and a molecular weight of 578.08 g/mol. Its IUPAC name is lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide.

Molecular Properties

• Compound Name: lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide
• PubChem CID: 143312879
• Molecular Formula: C31H41ClLiN3O5
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.29
• IUPAC Name: lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide
• SMILES: COCCC[N-]CCCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCOC)cc1.[Li+]
• InChI: InChI=1S/C31H41ClN3O5.Li/c1-37-18-7-16-33-15-5-3-4-6-19-39-25-11-8-23(9-12-25)30-29-26(27-22-24(32)10-13-28(27)34-29)14-17-35(30)31(36)40-21-20-38-2;/h8-13,22,30,34H,3-7,14-21H2,1-2H3;/q-1;+1
• InChIKey: CTOPCXWEXAODCG-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide?

The IUPAC name of lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide (CID 143312879) is lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide.

What is the SMILES notation for lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide?

The canonical SMILES for lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide is COCCC[N-]CCCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCOC)cc1.[Li+].

What is the InChIKey of lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide?

The InChIKey is CTOPCXWEXAODCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN3O5.Li/c1-37-18-7-16-33-15-5-3-4-6-19-39-25-11-8-23(9-12-25)30-29-26(27-22-24(32)10-13-28(27)34-29)14-17-35(30)31(36)40-21-20-38-2;/h8-13,22,30,34H,3-7,14-21H2,1-2H3;/q-1;+1.

What are the key properties of lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide?

lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide has a molecular weight of 578.08 g/mol, XLogP of 3.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide is sourced from PubChem (CID 143312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).