ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H34ClN3O5 — CID 77457722

About ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77457722) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77457722
• Molecular Formula: C28H34ClN3O5
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.22
• IUPAC Name: ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CN2CCOCC2)cc1
• InChI: InChI=1S/C28H34ClN3O5/c1-2-36-28(34)32-11-9-23-24-17-20(29)5-8-25(24)30-26(23)27(32)19-3-6-22(7-4-19)37-14-10-21(33)18-31-12-15-35-16-13-31/h3-8,17,21,27,30,33H,2,9-16,18H2,1H3
• InChIKey: QTNBFBTXCXLXKU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77457722) is ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CN2CCOCC2)cc1.

What is the InChIKey of ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is QTNBFBTXCXLXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-2-36-28(34)32-11-9-23-24-17-20(29)5-8-25(24)30-26(23)27(32)19-3-6-22(7-4-19)37-14-10-21(33)18-31-12-15-35-16-13-31/h3-8,17,21,27,30,33H,2,9-16,18H2,1H3.

What are the key properties of ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 528.05 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77457722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).