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

C23H21FN2O6 — CID 51049024

IUPAC1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)c(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-30-17-8-7-14(21(31-2)22(17)32-3)15-10-18(27)25-19-16(23(28)29)11-26(20(15)19)13-6-4-5-12(24)9-13/h4-9,11,15H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyUQOXNTJHCBYNLH-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.81
Rot. Bonds6

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

1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51049024) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51049024
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)c(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-30-17-8-7-14(21(31-2)22(17)32-3)15-10-18(27)25-19-16(23(28)29)11-26(20(15)19)13-6-4-5-12(24)9-13/h4-9,11,15H,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyUQOXNTJHCBYNLH-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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Related Compounds

(7R)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974912
(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974910
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
(7S)-7-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973762
(7S)-1-(3-fluorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688835
(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166354
(7R)-1-(3-chlorophenyl)-7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95167283
(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971952
(7S)-7-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973336
7-(2,3-dimethoxyphenyl)-1-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052154
(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971965
7-(2,3-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052182

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51049024) is 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)c(OC)c1OC.
What is the InChIKey of 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is UQOXNTJHCBYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6/c1-30-17-8-7-14(21(31-2)22(17)32-3)15-10-18(27)25-19-16(23(28)29)11-26(20(15)19)13-6-4-5-12(24)9-13/h4-9,11,15H,10H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
1-(3-fluorophenyl)-5-oxo-7-(2,3,4-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-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51049024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).