1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone

C27H24F2N2O2S — CID 20876997

About 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone

1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone (PubChem CID 20876997) has the molecular formula C27H24F2N2O2S and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
• PubChem CID: 20876997
• Molecular Formula: C27H24F2N2O2S
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CSCc1ccc(F)cc1)C3c1ccc(F)cc1
• InChI: InChI=1S/C27H24F2N2O2S/c1-33-21-10-11-24-23(14-21)22-12-13-31(25(32)16-34-15-17-2-6-19(28)7-3-17)27(26(22)30-24)18-4-8-20(29)9-5-18/h2-11,14,27,30H,12-13,15-16H2,1H3
• InChIKey: CLVGZXOQPOLBPW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone?

The IUPAC name of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone (CID 20876997) is 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CSCc1ccc(F)cc1)C3c1ccc(F)cc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone?

The InChIKey is CLVGZXOQPOLBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2S/c1-33-21-10-11-24-23(14-21)22-12-13-31(25(32)16-34-15-17-2-6-19(28)7-3-17)27(26(22)30-24)18-4-8-20(29)9-5-18/h2-11,14,27,30H,12-13,15-16H2,1H3.

What are the key properties of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone?

1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone has a molecular weight of 478.56 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 20876997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).