O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

C28H28ClN3O2S — CID 143111475

About O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (PubChem CID 143111475) has the molecular formula C28H28ClN3O2S and a molecular weight of 506.07 g/mol. Its IUPAC name is O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

Molecular Properties

• Compound Name: O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• PubChem CID: 143111475
• Molecular Formula: C28H28ClN3O2S
• Molecular Weight: 506.07 g/mol
• Exact Mass: 505.16
• IUPAC Name: O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• SMILES: CN(C)CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1
• InChI: InChI=1S/C28H28ClN3O2S/c1-31(2)16-17-33-21-11-8-19(9-12-21)27-26-23(24-18-20(29)10-13-25(24)30-26)14-15-32(27)28(35)34-22-6-4-3-5-7-22/h3-13,18,27,30H,14-17H2,1-2H3
• InChIKey: PHARSWSHUXZXFZ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The IUPAC name of O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (CID 143111475) is O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

What is the SMILES notation for O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The canonical SMILES for O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is CN(C)CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.

What is the InChIKey of O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The InChIKey is PHARSWSHUXZXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2S/c1-31(2)16-17-33-21-11-8-19(9-12-21)27-26-23(24-18-20(29)10-13-25(24)30-26)14-15-32(27)28(35)34-22-6-4-3-5-7-22/h3-13,18,27,30H,14-17H2,1-2H3.

What are the key properties of O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate has a molecular weight of 506.07 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-phenyl 6-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is sourced from PubChem (CID 143111475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).