2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H29ClN4O4 — CID 11237728

About 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11237728) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 11237728
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1
• InChI: InChI=1S/C28H29ClN4O4/c1-35-16-17-37-28(34)33-14-10-23-24-18-20(29)4-7-25(24)32-26(23)27(33)19-2-5-22(6-3-19)36-15-13-31-21-8-11-30-12-9-21/h2-9,11-12,18,27,32H,10,13-17H2,1H3,(H,30,31)
• InChIKey: YEQRQCVRSFBXQP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11237728) is 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1.

What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is YEQRQCVRSFBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-35-16-17-37-28(34)33-14-10-23-24-18-20(29)4-7-25(24)32-26(23)27(33)19-2-5-22(6-3-19)36-15-13-31-21-8-11-30-12-9-21/h2-9,11-12,18,27,32H,10,13-17H2,1H3,(H,30,31).

What are the key properties of 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).