1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid

C24H21FN2O3 — CID 68701294

IUPAC1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)c(C(=O)O)cnc12
InChIInChI=1S/C24H21FN2O3/c1-15-16(2)27(13-17-6-4-3-5-7-17)22-21(15)26-12-20(24(28)29)23(22)30-14-18-8-10-19(25)11-9-18/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyZFJCAEHBZQMBEY-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.12
Rot. Bonds6

About 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid

1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 68701294) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid
PubChem CID68701294
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)c(C(=O)O)cnc12
InChIInChI=1S/C24H21FN2O3/c1-15-16(2)27(13-17-6-4-3-5-7-17)22-21(15)26-12-20(24(28)29)23(22)30-14-18-8-10-19(25)11-9-18/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyZFJCAEHBZQMBEY-UHFFFAOYSA-N
XLogP5.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 68701294) is 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid is Cc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)c(C(=O)O)cnc12.
What is the InChIKey of 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is ZFJCAEHBZQMBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-16(2)27(13-17-6-4-3-5-7-17)22-21(15)26-12-20(24(28)29)23(22)30-14-18-8-10-19(25)11-9-18/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 68701294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).