1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C15H10BrF3N2O3 — CID 46949752

IUPAC1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESO=C1CC(C(F)(F)F)c2c(c(C(=O)O)cn2-c2cccc(Br)c2)N1
InChIInChI=1S/C15H10BrF3N2O3/c16-7-2-1-3-8(4-7)21-6-9(14(23)24)12-13(21)10(15(17,18)19)5-11(22)20-12/h1-4,6,10H,5H2,(H,20,22)(H,23,24)
InChIKeyOARJKBKXQYSBKU-UHFFFAOYSA-N
MW403.15 g/mol
LogP3.93
Rot. Bonds2

About 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 46949752) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID46949752
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC Name1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESO=C1CC(C(F)(F)F)c2c(c(C(=O)O)cn2-c2cccc(Br)c2)N1
InChIInChI=1S/C15H10BrF3N2O3/c16-7-2-1-3-8(4-7)21-6-9(14(23)24)12-13(21)10(15(17,18)19)5-11(22)20-12/h1-4,6,10H,5H2,(H,20,22)(H,23,24)
InChIKeyOARJKBKXQYSBKU-UHFFFAOYSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 46949752) is 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is O=C1CC(C(F)(F)F)c2c(c(C(=O)O)cn2-c2cccc(Br)c2)N1.
What is the InChIKey of 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is OARJKBKXQYSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c16-7-2-1-3-8(4-7)21-6-9(14(23)24)12-13(21)10(15(17,18)19)5-11(22)20-12/h1-4,6,10H,5H2,(H,20,22)(H,23,24).
What are the key properties of 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 403.15 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-oxo-7-(trifluoromethyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 46949752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).