[3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate

C33H27F3N2O5 — CID 46103044

About [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate

[3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate (PubChem CID 46103044) has the molecular formula C33H27F3N2O5 and a molecular weight of 588.58 g/mol. Its IUPAC name is [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate
• PubChem CID: 46103044
• Molecular Formula: C33H27F3N2O5
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.19
• IUPAC Name: [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccc(OC(C)=O)c1C)C3c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C33H27F3N2O5/c1-18-21(8-6-10-27(18)42-19(2)39)32(40)38-16-15-22-24-17-20(41-3)11-12-26(24)37-30(22)31(38)29-14-13-28(43-29)23-7-4-5-9-25(23)33(34,35)36/h4-14,17,31,37H,15-16H2,1-3H3
• InChIKey: PSPJERCCINFLGE-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 84.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	7.48
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate (CID 46103044) is [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccc(OC(C)=O)c1C)C3c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate?

The InChIKey is PSPJERCCINFLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O5/c1-18-21(8-6-10-27(18)42-19(2)39)32(40)38-16-15-22-24-17-20(41-3)11-12-26(24)37-30(22)31(38)29-14-13-28(43-29)23-7-4-5-9-25(23)33(34,35)36/h4-14,17,31,37H,15-16H2,1-3H3.

What are the key properties of [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate?

[3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate has a molecular weight of 588.58 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-2-methylphenyl] acetate is sourced from PubChem (CID 46103044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).