1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone

C28H25F3N2O3 — CID 92820559

About 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone

1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone (PubChem CID 92820559) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
• PubChem CID: 92820559
• Molecular Formula: C28H25F3N2O3
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)COCc1ccccc1)[C@H]3c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H25F3N2O3/c1-35-21-11-12-24-23(15-21)22-13-14-33(25(34)17-36-16-18-5-3-2-4-6-18)27(26(22)32-24)19-7-9-20(10-8-19)28(29,30)31/h2-12,15,27,32H,13-14,16-17H2,1H3/t27-/m0/s1
• InChIKey: YPJYKXJDYALVDS-MHZLTWQESA-N
• XLogP: 5.89
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	5.89
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-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone (CID 92820559) is 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)COCc1ccccc1)[C@H]3c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone?

The InChIKey is YPJYKXJDYALVDS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-35-21-11-12-24-23(15-21)22-13-14-33(25(34)17-36-16-18-5-3-2-4-6-18)27(26(22)32-24)19-7-9-20(10-8-19)28(29,30)31/h2-12,15,27,32H,13-14,16-17H2,1H3/t27-/m0/s1.

What are the key properties of 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone?

1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone has a molecular weight of 494.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 92820559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).