1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C37H33ClFN5O4S — CID 166345999

About 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 166345999) has the molecular formula C37H33ClFN5O4S and a molecular weight of 698.22 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 166345999
• Molecular Formula: C37H33ClFN5O4S
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.19
• IUPAC Name: 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1cc(-c2nnc(SCC(=O)N3CC(c4ccccc4Cl)c4c([nH]c5ccccc45)C3C)n2-c2ccccc2F)cc(OC)c1OC
• InChI: InChI=1S/C37H33ClFN5O4S/c1-21-34-33(24-12-6-9-15-28(24)40-34)25(23-11-5-7-13-26(23)38)19-43(21)32(45)20-49-37-42-41-36(44(37)29-16-10-8-14-27(29)39)22-17-30(46-2)35(48-4)31(18-22)47-3/h5-18,21,25,40H,19-20H2,1-4H3
• InChIKey: PVJGIJIYFVLTIW-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 166345999) is 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)N3CC(c4ccccc4Cl)c4c([nH]c5ccccc45)C3C)n2-c2ccccc2F)cc(OC)c1OC.

What is the InChIKey of 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is PVJGIJIYFVLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN5O4S/c1-21-34-33(24-12-6-9-15-28(24)40-34)25(23-11-5-7-13-26(23)38)19-43(21)32(45)20-49-37-42-41-36(44(37)29-16-10-8-14-27(29)39)22-17-30(46-2)35(48-4)31(18-22)47-3/h5-18,21,25,40H,19-20H2,1-4H3.

What are the key properties of 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 698.22 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 166345999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).