2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one

C25H20F3N2O2+ — CID 170359538

About 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one

2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 170359538) has the molecular formula C25H20F3N2O2+ and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 170359538
• Molecular Formula: C25H20F3N2O2+
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.15
• IUPAC Name: 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: O=C1c2cc(OC(F)(F)F)ccc2CCC1[n+]1ccc2c(ccn2Cc2ccccc2)c1
• InChI: InChI=1S/C25H20F3N2O2/c26-25(27,28)32-20-8-6-18-7-9-23(24(31)21(18)14-20)30-13-11-22-19(16-30)10-12-29(22)15-17-4-2-1-3-5-17/h1-6,8,10-14,16,23H,7,9,15H2/q+1
• InChIKey: JSTGMOBQPRYWNM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 35.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 170359538) is 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2cc(OC(F)(F)F)ccc2CCC1[n+]1ccc2c(ccn2Cc2ccccc2)c1.

What is the InChIKey of 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is JSTGMOBQPRYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N2O2/c26-25(27,28)32-20-8-6-18-7-9-23(24(31)21(18)14-20)30-13-11-22-19(16-30)10-12-29(22)15-17-4-2-1-3-5-17/h1-6,8,10-14,16,23H,7,9,15H2/q+1.

What are the key properties of 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?

2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 437.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 170359538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).