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

C23H21FN2O6 — CID 52996272

IUPAC1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4F)c32)cc(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-30-17-8-12(9-18(31-2)22(17)32-3)13-10-19(27)25-20-14(23(28)29)11-26(21(13)20)16-7-5-4-6-15(16)24/h4-9,11,13H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyGMGCAJJRMLCDJW-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.81
Rot. Bonds6

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

1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 52996272) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID52996272
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4F)c32)cc(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-30-17-8-12(9-18(31-2)22(17)32-3)13-10-19(27)25-20-14(23(28)29)11-26(21(13)20)16-7-5-4-6-15(16)24/h4-9,11,13H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyGMGCAJJRMLCDJW-UHFFFAOYSA-N
XLogP3.81
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 52996272) is 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cc(C2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4F)c32)cc(OC)c1OC.
What is the InChIKey of 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is GMGCAJJRMLCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6/c1-30-17-8-12(9-18(31-2)22(17)32-3)13-10-19(27)25-20-14(23(28)29)11-26(21(13)20)16-7-5-4-6-15(16)24/h4-9,11,13H,10H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 52996272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).