[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

C27H22F4N2O3 — CID 44758795

About [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 44758795) has the molecular formula C27H22F4N2O3 and a molecular weight of 498.48 g/mol. Its IUPAC name is [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 44758795
• Molecular Formula: C27H22F4N2O3
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.16
• IUPAC Name: [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(F)ccc2C(F)(F)F)c1
• InChI: InChI=1S/C27H22F4N2O3/c1-35-16-8-10-23(36-2)20(14-16)25-24-18(17-5-3-4-6-22(17)32-24)11-12-33(25)26(34)19-13-15(28)7-9-21(19)27(29,30)31/h3-10,13-14,25,32H,11-12H2,1-2H3
• InChIKey: DNIAPKCJBPRLBL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 44758795) is [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is COc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(F)ccc2C(F)(F)F)c1.

What is the InChIKey of [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The InChIKey is DNIAPKCJBPRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O3/c1-35-16-8-10-23(36-2)20(14-16)25-24-18(17-5-3-4-6-22(17)32-24)11-12-33(25)26(34)19-13-15(28)7-9-21(19)27(29,30)31/h3-10,13-14,25,32H,11-12H2,1-2H3.

What are the key properties of [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 498.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 44758795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).