ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate

C32H33F3N2O5 — CID 46103032

About ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate

ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate (PubChem CID 46103032) has the molecular formula C32H33F3N2O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
• PubChem CID: 46103032
• Molecular Formula: C32H33F3N2O5
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.23
• IUPAC Name: ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
• SMILES: CCOC(=O)CCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C32H33F3N2O5/c1-3-41-29(39)12-6-4-5-11-28(38)37-18-17-21-23-19-20(40-2)13-14-25(23)36-30(21)31(37)27-16-15-26(42-27)22-9-7-8-10-24(22)32(33,34)35/h7-10,13-16,19,31,36H,3-6,11-12,17-18H2,1-2H3
• InChIKey: ZIIIGDFQDYGUOM-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 84.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?

The IUPAC name of ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate (CID 46103032) is ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate.

What is the SMILES notation for ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?

The canonical SMILES for ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?

The InChIKey is ZIIIGDFQDYGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-3-41-29(39)12-6-4-5-11-28(38)37-18-17-21-23-19-20(40-2)13-14-25(23)36-30(21)31(37)27-16-15-26(42-27)22-9-7-8-10-24(22)32(33,34)35/h7-10,13-16,19,31,36H,3-6,11-12,17-18H2,1-2H3.

What are the key properties of ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?

ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate has a molecular weight of 582.62 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate is sourced from PubChem (CID 46103032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).