[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone

C32H28F3N3O3S — CID 46103001

About [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone

[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone (PubChem CID 46103001) has the molecular formula C32H28F3N3O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone
• PubChem CID: 46103001
• Molecular Formula: C32H28F3N3O3S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.18
• IUPAC Name: [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone
• SMILES: CCCSc1ncccc1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C32H28F3N3O3S/c1-3-17-42-30-22(8-6-15-36-30)31(39)38-16-14-20-23-18-19(40-2)10-11-25(23)37-28(20)29(38)27-13-12-26(41-27)21-7-4-5-9-24(21)32(33,34)35/h4-13,15,18,29,37H,3,14,16-17H2,1-2H3
• InChIKey: VENTUMQXHQQAJR-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone?

The IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone (CID 46103001) is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone.

What is the SMILES notation for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone?

The canonical SMILES for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone is CCCSc1ncccc1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone?

The InChIKey is VENTUMQXHQQAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O3S/c1-3-17-42-30-22(8-6-15-36-30)31(39)38-16-14-20-23-18-19(40-2)10-11-25(23)37-28(20)29(38)27-13-12-26(41-27)21-7-4-5-9-24(21)32(33,34)35/h4-13,15,18,29,37H,3,14,16-17H2,1-2H3.

What are the key properties of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone?

[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone has a molecular weight of 591.66 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 46103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).