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

C27H32ClN3O4S — CID 59421549

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

ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 59421549) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 59421549
• Molecular Formula: C27H32ClN3O4S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.18
• IUPAC Name: ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCSCC2)cc1
• InChI: InChI=1S/C27H32ClN3O4S/c1-2-34-27(33)31-10-9-22-23-15-19(28)5-8-24(23)29-25(22)26(31)18-3-6-21(7-4-18)35-17-20(32)16-30-11-13-36-14-12-30/h3-8,15,20,26,29,32H,2,9-14,16-17H2,1H3
• InChIKey: RDFZLDMPXSAQKO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 78.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	4.71
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-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 59421549) is ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCSCC2)cc1.

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

The InChIKey is RDFZLDMPXSAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-2-34-27(33)31-10-9-22-23-15-19(28)5-8-24(23)29-25(22)26(31)18-3-6-21(7-4-18)35-17-20(32)16-30-11-13-36-14-12-30/h3-8,15,20,26,29,32H,2,9-14,16-17H2,1H3.

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

ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 4.71, 7 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-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 59421549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).