[5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate

C27H23F3N2O6 — CID 98410149

About [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate

[5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate (PubChem CID 98410149) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 g/mol. Its IUPAC name is [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
• PubChem CID: 98410149
• Molecular Formula: C27H23F3N2O6
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.15
• IUPAC Name: [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)[C@H]3c1ccc(COC(C)=O)o1
• InChI: InChI=1S/C27H23F3N2O6/c1-15(33)36-14-19-8-10-23(37-19)25-24-20(21-13-18(35-2)7-9-22(21)31-24)11-12-32(25)26(34)16-3-5-17(6-4-16)38-27(28,29)30/h3-10,13,25,31H,11-12,14H2,1-2H3/t25-/m0/s1
• InChIKey: GIODKGIDKQTYIR-VWLOTQADSA-N
• XLogP: 5.52
• TPSA: 94.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?

The IUPAC name of [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate (CID 98410149) is [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate.

What is the SMILES notation for [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?

The canonical SMILES for [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)[C@H]3c1ccc(COC(C)=O)o1.

What is the InChIKey of [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?

The InChIKey is GIODKGIDKQTYIR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23F3N2O6/c1-15(33)36-14-19-8-10-23(37-19)25-24-20(21-13-18(35-2)7-9-22(21)31-24)11-12-32(25)26(34)16-3-5-17(6-4-16)38-27(28,29)30/h3-10,13,25,31H,11-12,14H2,1-2H3/t25-/m0/s1.

What are the key properties of [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate?

[5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate has a molecular weight of 528.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R)-6-methoxy-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate is sourced from PubChem (CID 98410149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).