[1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C24H17BrF4N2O2S — CID 46081421

About [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

[1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 46081421) has the molecular formula C24H17BrF4N2O2S and a molecular weight of 553.38 g/mol. Its IUPAC name is [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46081421
• Molecular Formula: C24H17BrF4N2O2S
• Molecular Weight: 553.38 g/mol
• Exact Mass: 552.01
• IUPAC Name: [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(C(F)(F)F)ccc1F)C3c1cc(Br)cs1
• InChI: InChI=1S/C24H17BrF4N2O2S/c1-33-14-3-5-19-16(10-14)15-6-7-31(22(21(15)30-19)20-9-13(25)11-34-20)23(32)17-8-12(24(27,28)29)2-4-18(17)26/h2-5,8-11,22,30H,6-7H2,1H3
• InChIKey: DDFKFRLIOXNLCL-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	6.95
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-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 46081421) is [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(C(F)(F)F)ccc1F)C3c1cc(Br)cs1.

What is the InChIKey of [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?

The InChIKey is DDFKFRLIOXNLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF4N2O2S/c1-33-14-3-5-19-16(10-14)15-6-7-31(22(21(15)30-19)20-9-13(25)11-34-20)23(32)17-8-12(24(27,28)29)2-4-18(17)26/h2-5,8-11,22,30H,6-7H2,1H3.

What are the key properties of [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?

[1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 553.38 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-bromothiophen-2-yl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46081421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).