(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H26Cl2N2O4 — CID 89004620

About (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 89004620) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 89004620
• Molecular Formula: C28H26Cl2N2O4
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.13
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCCCO)cc1
• InChI: InChI=1S/C28H26Cl2N2O4/c29-19-5-10-22(11-6-19)36-28(34)32-14-13-23-24-17-20(30)7-12-25(24)31-26(23)27(32)18-3-8-21(9-4-18)35-16-2-1-15-33/h3-12,17,27,31,33H,1-2,13-16H2/t27-/m0/s1
• InChIKey: HHOMBKLTRQXDGR-MHZLTWQESA-N
• XLogP: 6.77
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 89004620) is (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCCCO)cc1.

What is the InChIKey of (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HHOMBKLTRQXDGR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c29-19-5-10-22(11-6-19)36-28(34)32-14-13-23-24-17-20(30)7-12-25(24)31-26(23)27(32)18-3-8-21(9-4-18)35-16-2-1-15-33/h3-12,17,27,31,33H,1-2,13-16H2/t27-/m0/s1.

What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 525.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 89004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).