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

C21H20F3N2O2+ — CID 176809797

IUPAC2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)n1ccc2c[n+](C3CCc4ccc(OC(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C21H20F3N2O2/c1-13(2)26-10-7-15-12-25(9-8-18(15)26)19-6-4-14-3-5-16(28-21(22,23)24)11-17(14)20(19)27/h3,5,7-13,19H,4,6H2,1-2H3/q+1
InChIKeyFCLDQOQBMDDDPL-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.78
Rot. Bonds3

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

2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 176809797) has the molecular formula C21H20F3N2O2+ and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID176809797
Molecular FormulaC21H20F3N2O2+
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)n1ccc2c[n+](C3CCc4ccc(OC(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C21H20F3N2O2/c1-13(2)26-10-7-15-12-25(9-8-18(15)26)19-6-4-14-3-5-16(28-21(22,23)24)11-17(14)20(19)27/h3,5,7-13,19H,4,6H2,1-2H3/q+1
InChIKeyFCLDQOQBMDDDPL-UHFFFAOYSA-N
XLogP4.78
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 176809797) is 2-(1-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is CC(C)n1ccc2c[n+](C3CCc4ccc(OC(F)(F)F)cc4C3=O)ccc21.
What is the InChIKey of 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is FCLDQOQBMDDDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N2O2/c1-13(2)26-10-7-15-12-25(9-8-18(15)26)19-6-4-14-3-5-16(28-21(22,23)24)11-17(14)20(19)27/h3,5,7-13,19H,4,6H2,1-2H3/q+1.
What are the key properties of 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 389.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 176809797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).