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

C29H27F3N2O5 — CID 98410093

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

ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate (PubChem CID 98410093) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
• PubChem CID: 98410093
• Molecular Formula: C29H27F3N2O5
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C29H27F3N2O5/c1-3-38-26(36)13-12-25(35)34-15-14-18-20-16-17(37-2)8-9-22(20)33-27(18)28(34)24-11-10-23(39-24)19-6-4-5-7-21(19)29(30,31)32/h4-11,16,28,33H,3,12-15H2,1-2H3/t28-/m0/s1
• InChIKey: XMOLFSHKJOLWOB-NDEPHWFRSA-N
• XLogP: 6.27
• TPSA: 84.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	6.27
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 ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate (CID 98410093) is ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate.

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

The canonical SMILES for ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(-c2ccccc2C(F)(F)F)o1.

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

The InChIKey is XMOLFSHKJOLWOB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-3-38-26(36)13-12-25(35)34-15-14-18-20-16-17(37-2)8-9-22(20)33-27(18)28(34)24-11-10-23(39-24)19-6-4-5-7-21(19)29(30,31)32/h4-11,16,28,33H,3,12-15H2,1-2H3/t28-/m0/s1.

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

ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate has a molecular weight of 540.54 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 98410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).