2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete

C29H30Cl2N4O3S — CID 145496308

About 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete

2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete (PubChem CID 145496308) has the molecular formula C29H30Cl2N4O3S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete
• PubChem CID: 145496308
• Molecular Formula: C29H30Cl2N4O3S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete
• SMILES: CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN)cc1.O=COc1ccc(Cl)cc1.c1cs[nH]1
• InChI: InChI=1S/C20H22ClN3O.C7H5ClO2.C2H3NS/c1-24-10-8-16-17-12-14(21)4-7-18(17)23-19(16)20(24)13-2-5-15(6-3-13)25-11-9-22;8-6-1-3-7(4-2-6)10-5-9;1-2-4-3-1/h2-7,12,20,23H,8-11,22H2,1H3;1-5H;1-3H
• InChIKey: WOKSBRWVJWWOJL-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete?

The IUPAC name of 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete (CID 145496308) is 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete.

What is the SMILES notation for 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete?

The canonical SMILES for 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete is CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN)cc1.O=COc1ccc(Cl)cc1.c1cs[nH]1.

What is the InChIKey of 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete?

The InChIKey is WOKSBRWVJWWOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O.C7H5ClO2.C2H3NS/c1-24-10-8-16-17-12-14(21)4-7-18(17)23-19(16)20(24)13-2-5-15(6-3-13)25-11-9-22;8-6-1-3-7(4-2-6)10-5-9;1-2-4-3-1/h2-7,12,20,23H,8-11,22H2,1H3;1-5H;1-3H.

What are the key properties of 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete?

2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete has a molecular weight of 585.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethanamine;(4-chlorophenyl) formate;2H-thiazete is sourced from PubChem (CID 145496308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).