1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid

C22H17FN2O3 — CID 69157490

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(Cn2c(C(=O)O)cc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C22H17FN2O3/c1-14-11-15(7-8-17(14)23)13-24-18-9-10-21(26)25(16-5-3-2-4-6-16)19(18)12-20(24)22(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyDUKGWIUYWDNRMB-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.99
Rot. Bonds4

About 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid

1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 69157490) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID69157490
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(Cn2c(C(=O)O)cc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C22H17FN2O3/c1-14-11-15(7-8-17(14)23)13-24-18-9-10-21(26)25(16-5-3-2-4-6-16)19(18)12-20(24)22(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyDUKGWIUYWDNRMB-UHFFFAOYSA-N
XLogP3.99
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 69157490) is 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid is Cc1cc(Cn2c(C(=O)O)cc3c2ccc(=O)n3-c2ccccc2)ccc1F.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is DUKGWIUYWDNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-14-11-15(7-8-17(14)23)13-24-18-9-10-21(26)25(16-5-3-2-4-6-16)19(18)12-20(24)22(27)28/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 69157490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).