O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen

C25H19ClFN3OS — CID 161201011

About O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen

O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen (PubChem CID 161201011) has the molecular formula C25H19ClFN3OS and a molecular weight of 463.97 g/mol. Its IUPAC name is O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen.

Molecular Properties

• Compound Name: O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen
• PubChem CID: 161201011
• Molecular Formula: C25H19ClFN3OS
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.09
• IUPAC Name: O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen
• SMILES: N#Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.[H][H]
• InChI: InChI=1S/C25H17ClFN3OS.H2/c26-17-5-10-22-21(13-17)20-11-12-30(25(32)31-19-8-6-18(27)7-9-19)24(23(20)29-22)16-3-1-15(14-28)2-4-16;/h1-10,13,24,29H,11-12H2;1H
• InChIKey: UUYZXXBXVVPABB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 52.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen?

The IUPAC name of O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen (CID 161201011) is O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen.

What is the SMILES notation for O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen?

The canonical SMILES for O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen is N#Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.[H][H].

What is the InChIKey of O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen?

The InChIKey is UUYZXXBXVVPABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3OS.H2/c26-17-5-10-22-21(13-17)20-11-12-30(25(32)31-19-8-6-18(27)7-9-19)24(23(20)29-22)16-3-1-15(14-28)2-4-16;/h1-10,13,24,29H,11-12H2;1H.

What are the key properties of O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen?

O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen has a molecular weight of 463.97 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for O-(4-fluorophenyl) 6-chloro-1-(4-cyanophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;molecular hydrogen is sourced from PubChem (CID 161201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).