2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C59H69Cl2N9O8 — CID 157139961

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

2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157139961) has the molecular formula C59H69Cl2N9O8 and a molecular weight of 1103.16 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157139961
• Molecular Formula: C59H69Cl2N9O8
• Molecular Weight: 1103.16 g/mol
• Exact Mass: 1101.46
• IUPAC Name: 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1
• InChI: InChI=1S/C30H35ClN4O4.C29H34ClN5O4/c1-37-18-19-39-30(36)35-15-12-25-26-20-23(31)8-11-27(26)33-28(25)29(35)22-6-9-24(10-7-22)38-17-5-3-2-4-14-34-16-13-32-21-34;1-37-16-17-39-29(36)35-14-12-24-25-18-22(30)8-11-26(25)33-27(24)28(35)21-6-9-23(10-7-21)38-15-5-3-2-4-13-34-20-31-19-32-34/h6-11,13,16,20-21,29,33H,2-5,12,14-15,17-19H2,1H3;6-11,18-20,28,33H,2-5,12-17H2,1H3
• InChIKey: AKBRFVTZWLOORS-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 176.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.16
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157139961) is 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)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-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.

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

The InChIKey is AKBRFVTZWLOORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4.C29H34ClN5O4/c1-37-18-19-39-30(36)35-15-12-25-26-20-23(31)8-11-27(26)33-28(25)29(35)22-6-9-24(10-7-22)38-17-5-3-2-4-14-34-16-13-32-21-34;1-37-16-17-39-29(36)35-14-12-24-25-18-22(30)8-11-26(25)33-27(24)28(35)21-6-9-23(10-7-21)38-15-5-3-2-4-13-34-20-31-19-32-34/h6-11,13,16,20-21,29,33H,2-5,12,14-15,17-19H2,1H3;6-11,18-20,28,33H,2-5,12-17H2,1H3.

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

2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1103.16 g/mol, XLogP of 12.17, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).